2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C28H19BrN2O4 — CID 3352406

IUPAC2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C28H19BrN2O4/c29-24-15-18(14-21(16-30)27(32)31-25-11-4-3-10-23(25)28(33)34)12-13-26(24)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,31,32)(H,33,34)
InChIKeyUTTYGNPJUHWYHQ-UHFFFAOYSA-N
MW527.37 g/mol
LogP6.43
Rot. Bonds7

About 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 3352406) has the molecular formula C28H19BrN2O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID3352406
Molecular FormulaC28H19BrN2O4
Molecular Weight527.37 g/mol
Exact Mass526.05
IUPAC Name2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C28H19BrN2O4/c29-24-15-18(14-21(16-30)27(32)31-25-11-4-3-10-23(25)28(33)34)12-13-26(24)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,31,32)(H,33,34)
InChIKeyUTTYGNPJUHWYHQ-UHFFFAOYSA-N
XLogP6.43
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 3352406) is 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#CC(=Cc1ccc(OCc2cccc3ccccc23)c(Br)c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is UTTYGNPJUHWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O4/c29-24-15-18(14-21(16-30)27(32)31-25-11-4-3-10-23(25)28(33)34)12-13-26(24)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 527.37 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3352406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).