2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

C24H16FN2O4- — CID 7320807

IUPAC2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1cccc(OCc2ccc(F)cc2)c1)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C24H17FN2O4/c25-19-10-8-16(9-11-19)15-31-20-5-3-4-17(13-20)12-18(14-26)23(28)27-22-7-2-1-6-21(22)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b18-12+
InChIKeyPESQQDGJZMRNAI-LDADJPATSA-M
MW415.40 g/mol
LogP3.31
Rot. Bonds7

About 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 7320807) has the molecular formula C24H16FN2O4- and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
PubChem CID7320807
Molecular FormulaC24H16FN2O4-
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1cccc(OCc2ccc(F)cc2)c1)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C24H17FN2O4/c25-19-10-8-16(9-11-19)15-31-20-5-3-4-17(13-20)12-18(14-26)23(28)27-22-7-2-1-6-21(22)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b18-12+
InChIKeyPESQQDGJZMRNAI-LDADJPATSA-M
XLogP3.31
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 4673313
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 7320807) is 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is N#C/C(=C\c1cccc(OCc2ccc(F)cc2)c1)C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is PESQQDGJZMRNAI-LDADJPATSA-M. The full InChI is InChI=1S/C24H17FN2O4/c25-19-10-8-16(9-11-19)15-31-20-5-3-4-17(13-20)12-18(14-26)23(28)27-22-7-2-1-6-21(22)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b18-12+.
What are the key properties of 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?
2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 415.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7320807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).