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

C29H23BrFNO4 — CID 54576321

IUPAC2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23BrFNO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+
InChIKeyZUMLKTASSKFUKL-WYMLVPIESA-N
MW548.41 g/mol
LogP6.15
Rot. Bonds9

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

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (PubChem CID 54576321) has the molecular formula C29H23BrFNO4 and a molecular weight of 548.41 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
PubChem CID54576321
Molecular FormulaC29H23BrFNO4
Molecular Weight548.41 g/mol
Exact Mass547.08
IUPAC Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
SMILESO=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIInChI=1S/C29H23BrFNO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+
InChIKeyZUMLKTASSKFUKL-WYMLVPIESA-N
XLogP6.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 56.15
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-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768353
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
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(2S)-2-[[(E)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]butanedioic acid
CID 146540368
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid (CID 54576321) is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is O=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
The InChIKey is ZUMLKTASSKFUKL-WYMLVPIESA-N. The full InChI is InChI=1S/C29H23BrFNO4/c30-25-7-3-1-5-20(25)12-14-28(33)32-27(29(34)35)16-19-9-10-22-17-24(13-11-21(22)15-19)36-18-23-6-2-4-8-26(23)31/h1-15,17,27H,16,18H2,(H,32,33)(H,34,35)/b14-12+.
What are the key properties of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid?
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 548.41 g/mol, XLogP of 6.15, 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-bromophenyl)prop-2-enoyl]amino]-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 54576321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).