(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C24H19F2NO4 — CID 58631552

IUPAC(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(/C=C(\NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c1
InChIInChI=1S/C24H19F2NO4/c1-15-4-2-5-17(12-15)14-31-18-10-8-16(9-11-18)13-21(24(29)30)27-23(28)22-19(25)6-3-7-20(22)26/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b21-13-
InChIKeyCFEUCWOHDPOFHF-BKUYFWCQSA-N
MW423.42 g/mol
LogP4.71
Rot. Bonds7

About (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 58631552) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID58631552
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2ccc(/C=C(\NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c1
InChIInChI=1S/C24H19F2NO4/c1-15-4-2-5-17(12-15)14-31-18-10-8-16(9-11-18)13-21(24(29)30)27-23(28)22-19(25)6-3-7-20(22)26/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b21-13-
InChIKeyCFEUCWOHDPOFHF-BKUYFWCQSA-N
XLogP4.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 58631552) is (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cccc(COc2ccc(/C=C(\NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c1.
What is the InChIKey of (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is CFEUCWOHDPOFHF-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H19F2NO4/c1-15-4-2-5-17(12-15)14-31-18-10-8-16(9-11-18)13-21(24(29)30)27-23(28)22-19(25)6-3-7-20(22)26/h2-13H,14H2,1H3,(H,27,28)(H,29,30)/b21-13-.
What are the key properties of (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 423.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).