(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid

C23H17FINO4 — CID 58631783

IUPAC(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1F
InChIInChI=1S/C23H17FINO4/c1-14-6-9-16(13-18(14)24)22(27)26-20(23(28)29)12-15-7-10-17(11-8-15)30-21-5-3-2-4-19(21)25/h2-13H,1H3,(H,26,27)(H,28,29)/b20-12-
InChIKeyMCRVSVZNXWGRFL-NDENLUEZSA-N
MW517.29 g/mol
LogP5.39
Rot. Bonds6

About (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid

(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid (PubChem CID 58631783) has the molecular formula C23H17FINO4 and a molecular weight of 517.29 g/mol. Its IUPAC name is (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
PubChem CID58631783
Molecular FormulaC23H17FINO4
Molecular Weight517.29 g/mol
Exact Mass517.02
IUPAC Name(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1F
InChIInChI=1S/C23H17FINO4/c1-14-6-9-16(13-18(14)24)22(27)26-20(23(28)29)12-15-7-10-17(11-8-15)30-21-5-3-2-4-19(21)25/h2-13H,1H3,(H,26,27)(H,28,29)/b20-12-
InChIKeyMCRVSVZNXWGRFL-NDENLUEZSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.29
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 22148060
(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 22148336
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 22148069
(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
CID 22148545
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 22148340
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid (CID 58631783) is (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid is Cc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1F.
What is the InChIKey of (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is MCRVSVZNXWGRFL-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17FINO4/c1-14-6-9-16(13-18(14)24)22(27)26-20(23(28)29)12-15-7-10-17(11-8-15)30-21-5-3-2-4-19(21)25/h2-13H,1H3,(H,26,27)(H,28,29)/b20-12-.
What are the key properties of (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 517.29 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58631783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).