3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate

C28H17N2O5- — CID 2467230

IUPAC3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/p-1/b21-15+
InChIKeyHJVMHMIZPKKCTK-RCCKNPSSSA-M
MW461.45 g/mol
LogP3.97
Rot. Bonds6

About 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate

3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 2467230) has the molecular formula C28H17N2O5- and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID2467230
Molecular FormulaC28H17N2O5-
Molecular Weight461.45 g/mol
Exact Mass461.11
IUPAC Name3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/p-1/b21-15+
InChIKeyHJVMHMIZPKKCTK-RCCKNPSSSA-M
XLogP3.97
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2354611
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3967332
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5437836
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate (CID 2467230) is 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate is N#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is HJVMHMIZPKKCTK-RCCKNPSSSA-M. The full InChI is InChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/p-1/b21-15+.
What are the key properties of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate?
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 461.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2467230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).