3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C29H20N2O6 — CID 3967332

IUPAC3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1c(OCc2ccc(C(=O)O)cc2)ccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C29H20N2O6/c30-16-22(27(32)31-23-6-3-5-21(14-23)29(35)36)15-25-24-7-2-1-4-19(24)12-13-26(25)37-17-18-8-10-20(11-9-18)28(33)34/h1-15H,17H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeySULMFKNZZXDTCE-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.36
Rot. Bonds8

About 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 3967332) has the molecular formula C29H20N2O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID3967332
Molecular FormulaC29H20N2O6
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1c(OCc2ccc(C(=O)O)cc2)ccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C29H20N2O6/c30-16-22(27(32)31-23-6-3-5-21(14-23)29(35)36)15-25-24-7-2-1-4-19(24)12-13-26(25)37-17-18-8-10-20(11-9-18)28(33)34/h1-15H,17H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeySULMFKNZZXDTCE-UHFFFAOYSA-N
XLogP5.36
TPSA136.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
2-cyano-N-(2-fluorophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 2892920
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 2467231
3-[[(Z)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 2467233
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8865996
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 3967332) is 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#CC(=Cc1c(OCc2ccc(C(=O)O)cc2)ccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is SULMFKNZZXDTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O6/c30-16-22(27(32)31-23-6-3-5-21(14-23)29(35)36)15-25-24-7-2-1-4-19(24)12-13-26(25)37-17-18-8-10-20(11-9-18)28(33)34/h1-15H,17H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 492.49 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3967332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).