4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C19H12F4N2O5 — CID 16554500

IUPAC4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(OC(F)F)cc1OC(F)F)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12F4N2O5/c20-18(21)29-14-6-3-11(15(8-14)30-19(22)23)7-12(9-24)16(26)25-13-4-1-10(2-5-13)17(27)28/h1-8,18-19H,(H,25,26)(H,27,28)/b12-7+
InChIKeyIGSYSIIDFCVLOW-KPKJPENVSA-N
MW424.31 g/mol
LogP4.13
Rot. Bonds8

About 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 16554500) has the molecular formula C19H12F4N2O5 and a molecular weight of 424.31 g/mol. Its IUPAC name is 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID16554500
Molecular FormulaC19H12F4N2O5
Molecular Weight424.31 g/mol
Exact Mass424.07
IUPAC Name4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(OC(F)F)cc1OC(F)F)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12F4N2O5/c20-18(21)29-14-6-3-11(15(8-14)30-19(22)23)7-12(9-24)16(26)25-13-4-1-10(2-5-13)17(27)28/h1-8,18-19H,(H,25,26)(H,27,28)/b12-7+
InChIKeyIGSYSIIDFCVLOW-KPKJPENVSA-N
XLogP4.13
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 27114089
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7948347
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862937
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 16554500) is 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(OC(F)F)cc1OC(F)F)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is IGSYSIIDFCVLOW-KPKJPENVSA-N. The full InChI is InChI=1S/C19H12F4N2O5/c20-18(21)29-14-6-3-11(15(8-14)30-19(22)23)7-12(9-24)16(26)25-13-4-1-10(2-5-13)17(27)28/h1-8,18-19H,(H,25,26)(H,27,28)/b12-7+.
What are the key properties of 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 424.31 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 16554500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).