2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid

C29H22Cl2FNO4 — CID 54768353

IUPAC2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H22Cl2FNO4/c30-23-10-7-19(25(31)16-23)9-12-28(34)33-27(29(35)36)14-18-5-6-21-15-24(11-8-20(21)13-18)37-17-22-3-1-2-4-26(22)32/h1-13,15-16,27H,14,17H2,(H,33,34)(H,35,36)/b12-9+
InChIKeyLOKQCBKLWIHJHQ-FMIVXFBMSA-N
MW538.40 g/mol
LogP6.69
Rot. Bonds9

About 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid

2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (PubChem CID 54768353) has the molecular formula C29H22Cl2FNO4 and a molecular weight of 538.40 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
PubChem CID54768353
Molecular FormulaC29H22Cl2FNO4
Molecular Weight538.40 g/mol
Exact Mass537.09
IUPAC Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H22Cl2FNO4/c30-23-10-7-19(25(31)16-23)9-12-28(34)33-27(29(35)36)14-18-5-6-21-15-24(11-8-20(21)13-18)37-17-22-3-1-2-4-26(22)32/h1-13,15-16,27H,14,17H2,(H,33,34)(H,35,36)/b12-9+
InChIKeyLOKQCBKLWIHJHQ-FMIVXFBMSA-N
XLogP6.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54576321
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoic acid
CID 54768351
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 54768393
(2S)-2-[3-(2,4-difluorophenyl)prop-2-enoylamino]-3-(4-methoxyphenyl)propanoic acid
CID 86655515
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
CID 146540368
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (CID 54768353) is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is LOKQCBKLWIHJHQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H22Cl2FNO4/c30-23-10-7-19(25(31)16-23)9-12-28(34)33-27(29(35)36)14-18-5-6-21-15-24(11-8-20(21)13-18)37-17-22-3-1-2-4-26(22)32/h1-13,15-16,27H,14,17H2,(H,33,34)(H,35,36)/b12-9+.
What are the key properties of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 538.40 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 54768353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).