2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate

C53H56N2O6 — CID 129259152

IUPAC2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C=C/C=C(C(\C)=C/C)/N(C1=CC=CC(C)C=C1)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1C
InChIInChI=1S/C53H56N2O6/c1-9-40(6)49(16-13-31-58-32-33-60-52(56)10-2)55(45-15-12-14-38(4)17-22-45)51-30-21-44(37-42(51)8)43-20-29-50(41(7)36-43)54(46-23-18-39(5)19-24-46)47-25-27-48(28-26-47)59-34-35-61-53(57)11-3/h9-31,36-38H,2-3,32-35H2,1,4-8H3/b31-13+,40-9-,49-16+
InChIKeyGJJVCXKIACDJAY-QRSLWHKXSA-N
MW817.04 g/mol
LogP12.42
Rot. Bonds19

About 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate

2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate (PubChem CID 129259152) has the molecular formula C53H56N2O6 and a molecular weight of 817.04 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate
PubChem CID129259152
Molecular FormulaC53H56N2O6
Molecular Weight817.04 g/mol
Exact Mass816.41
IUPAC Name2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C=C/C=C(C(\C)=C/C)/N(C1=CC=CC(C)C=C1)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1C
InChIInChI=1S/C53H56N2O6/c1-9-40(6)49(16-13-31-58-32-33-60-52(56)10-2)55(45-15-12-14-38(4)17-22-45)51-30-21-44(37-42(51)8)43-20-29-50(41(7)36-43)54(46-23-18-39(5)19-24-46)47-25-27-48(28-26-47)59-34-35-61-53(57)11-3/h9-31,36-38H,2-3,32-35H2,1,4-8H3/b31-13+,40-9-,49-16+
InChIKeyGJJVCXKIACDJAY-QRSLWHKXSA-N
XLogP12.42
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]ethyl prop-2-enoate;3-[4-(4-methyl-N-[4-[4-(4-methyl-N-[4-(3-prop-2-enoyloxypropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propyl prop-2-enoate
CID 161287595
[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 134253403
[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089804
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
N-[4-(2-ethenoxyethoxy)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 58251088
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520199
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
2-[4-[[4-(2-prop-1-enoxyethoxy)phenyl]methyl]phenyl]ethyl prop-2-enoate
CID 151922755
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate (CID 129259152) is 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate is C=CC(=O)OCCO/C=C/C=C(C(\C)=C/C)/N(C1=CC=CC(C)C=C1)c1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(OCCOC(=O)C=C)cc3)c(C)c2)cc1C.
What is the InChIKey of 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate?
The InChIKey is GJJVCXKIACDJAY-QRSLWHKXSA-N. The full InChI is InChI=1S/C53H56N2O6/c1-9-40(6)49(16-13-31-58-32-33-60-52(56)10-2)55(45-15-12-14-38(4)17-22-45)51-30-21-44(37-42(51)8)43-20-29-50(41(7)36-43)54(46-23-18-39(5)19-24-46)47-25-27-48(28-26-47)59-34-35-61-53(57)11-3/h9-31,36-38H,2-3,32-35H2,1,4-8H3/b31-13+,40-9-,49-16+.
What are the key properties of 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate?
2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate has a molecular weight of 817.04 g/mol, XLogP of 12.42, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-5-methyl-4-[2-methyl-N-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]anilino]hepta-1,3,5-trienoxy]ethyl prop-2-enoate is sourced from PubChem (CID 129259152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).