[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate

C51H48F6N2O12 — CID 87168977

IUPAC[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(c3cc(N)cc(N)c3)C(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCCCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCCCC(F)(F)F
InChIInChI=1S/C51H48F6N2O12/c1-66-43-27-32(11-19-41(43)68-23-3-21-50(52,53)54)48(64)70-37-13-5-30(6-14-37)9-17-39(60)46(62)45(34-25-35(58)29-36(59)26-34)47(63)40(61)18-10-31-7-15-38(16-8-31)71-49(65)33-12-20-42(44(28-33)67-2)69-24-4-22-51(55,56)57/h5-20,25-29,45-47,62-63H,3-4,21-24,58-59H2,1-2H3/b17-9+,18-10+
InChIKeyZFKXITNZLFEAPF-BEQMOXJMSA-N
MW994.93 g/mol
LogP9.12
Rot. Bonds23

About [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate

[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 87168977) has the molecular formula C51H48F6N2O12 and a molecular weight of 994.93 g/mol. Its IUPAC name is [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID87168977
Molecular FormulaC51H48F6N2O12
Molecular Weight994.93 g/mol
Exact Mass994.31
IUPAC Name[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(c3cc(N)cc(N)c3)C(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCCCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCCCC(F)(F)F
InChIInChI=1S/C51H48F6N2O12/c1-66-43-27-32(11-19-41(43)68-23-3-21-50(52,53)54)48(64)70-37-13-5-30(6-14-37)9-17-39(60)46(62)45(34-25-35(58)29-36(59)26-34)47(63)40(61)18-10-31-7-15-38(16-8-31)71-49(65)33-12-20-42(44(28-33)67-2)69-24-4-22-51(55,56)57/h5-20,25-29,45-47,62-63H,3-4,21-24,58-59H2,1-2H3/b17-9+,18-10+
InChIKeyZFKXITNZLFEAPF-BEQMOXJMSA-N
XLogP9.12
TPSA216.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.93
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate with MolForge

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Related Compounds

[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 173076283
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169078
[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
CID 175178360
[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 173022344
[4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696030
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[(1E,8E)-5-[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175175955
[4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 87169081
[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 87168900
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate (CID 87168977) is [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate is COc1cc(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(c3cc(N)cc(N)c3)C(O)C(=O)/C=C/c3ccc(OC(=O)c4ccc(OCCCC(F)(F)F)c(OC)c4)cc3)cc2)ccc1OCCCC(F)(F)F.
What is the InChIKey of [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is ZFKXITNZLFEAPF-BEQMOXJMSA-N. The full InChI is InChI=1S/C51H48F6N2O12/c1-66-43-27-32(11-19-41(43)68-23-3-21-50(52,53)54)48(64)70-37-13-5-30(6-14-37)9-17-39(60)46(62)45(34-25-35(58)29-36(59)26-34)47(63)40(61)18-10-31-7-15-38(16-8-31)71-49(65)33-12-20-42(44(28-33)67-2)69-24-4-22-51(55,56)57/h5-20,25-29,45-47,62-63H,3-4,21-24,58-59H2,1-2H3/b17-9+,18-10+.
What are the key properties of [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 994.93 g/mol, XLogP of 9.12, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 87168977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).