(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid

C32H23FN2O4 — CID 90114258

IUPAC(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(/C=C(\C#N)C(=O)O)c(F)c3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H23FN2O4/c1-38-29-15-11-27(12-16-29)35(28-13-17-30(39-2)18-14-28)26-9-6-22(7-10-26)3-4-23-5-8-24(31(33)19-23)20-25(21-34)32(36)37/h5-20H,1-2H3,(H,36,37)/b25-20+
InChIKeySNBZVNSAPHSEDH-LKUDQCMESA-N
MW518.54 g/mol
LogP6.70
Rot. Bonds7

About (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid (PubChem CID 90114258) has the molecular formula C32H23FN2O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid
PubChem CID90114258
Molecular FormulaC32H23FN2O4
Molecular Weight518.54 g/mol
Exact Mass518.16
IUPAC Name(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(/C=C(\C#N)C(=O)O)c(F)c3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H23FN2O4/c1-38-29-15-11-27(12-16-29)35(28-13-17-30(39-2)18-14-28)26-9-6-22(7-10-26)3-4-23-5-8-24(31(33)19-23)20-25(21-34)32(36)37/h5-20H,1-2H3,(H,36,37)/b25-20+
InChIKeySNBZVNSAPHSEDH-LKUDQCMESA-N
XLogP6.70
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid (CID 90114258) is (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid is COc1ccc(N(c2ccc(C#Cc3ccc(/C=C(\C#N)C(=O)O)c(F)c3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid?
The InChIKey is SNBZVNSAPHSEDH-LKUDQCMESA-N. The full InChI is InChI=1S/C32H23FN2O4/c1-38-29-15-11-27(12-16-29)35(28-13-17-30(39-2)18-14-28)26-9-6-22(7-10-26)3-4-23-5-8-24(31(33)19-23)20-25(21-34)32(36)37/h5-20H,1-2H3,(H,36,37)/b25-20+.
What are the key properties of (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid has a molecular weight of 518.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-fluoro-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90114258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).