ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate

C27H31F2NO6 — CID 23902585

IUPACethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C(\C)[C@@H](C)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C27H31F2NO6/c1-5-34-25(32)15-17(2)14-18(3)19(4)26(20-6-9-22(10-7-20)35-13-12-31)36-27(33)30-24-11-8-21(28)16-23(24)29/h6-11,14-16,19,26,31H,5,12-13H2,1-4H3,(H,30,33)/b17-15+,18-14+/t19-,26-/m1/s1
InChIKeyWZEWDXPMVPRVCW-KLQBGDPKSA-N
MW503.54 g/mol
LogP5.72
Rot. Bonds11

About ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate

ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate (PubChem CID 23902585) has the molecular formula C27H31F2NO6 and a molecular weight of 503.54 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
PubChem CID23902585
Molecular FormulaC27H31F2NO6
Molecular Weight503.54 g/mol
Exact Mass503.21
IUPAC Nameethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C(\C)[C@@H](C)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C27H31F2NO6/c1-5-34-25(32)15-17(2)14-18(3)19(4)26(20-6-9-22(10-7-20)35-13-12-31)36-27(33)30-24-11-8-21(28)16-23(24)29/h6-11,14-16,19,26,31H,5,12-13H2,1-4H3,(H,30,33)/b17-15+,18-14+/t19-,26-/m1/s1
InChIKeyWZEWDXPMVPRVCW-KLQBGDPKSA-N
XLogP5.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate with MolForge

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Related Compounds

[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23846796
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
CID 23789198
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
CID 23789274
ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3,7-dimethylocta-2,4-dienoate
CID 23789258
prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
CID 23930543
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
CID 23760260
ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
CID 23760348
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
CID 23760328
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate (CID 23902585) is ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C(\C)[C@@H](C)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate?
The InChIKey is WZEWDXPMVPRVCW-KLQBGDPKSA-N. The full InChI is InChI=1S/C27H31F2NO6/c1-5-34-25(32)15-17(2)14-18(3)19(4)26(20-6-9-22(10-7-20)35-13-12-31)36-27(33)30-24-11-8-21(28)16-23(24)29/h6-11,14-16,19,26,31H,5,12-13H2,1-4H3,(H,30,33)/b17-15+,18-14+/t19-,26-/m1/s1.
What are the key properties of ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate?
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate has a molecular weight of 503.54 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 23902585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).