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

C23H18INO4 — CID 22148336

IUPAC(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1
InChIInChI=1S/C23H18INO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14+
InChIKeyLRRIFQRLHVLWBN-XSFVSMFZSA-N
MW499.30 g/mol
LogP5.25
Rot. Bonds6

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

(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (PubChem CID 22148336) has the molecular formula C23H18INO4 and a molecular weight of 499.30 g/mol. Its IUPAC name is (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
PubChem CID22148336
Molecular FormulaC23H18INO4
Molecular Weight499.30 g/mol
Exact Mass499.03
IUPAC Name(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1
InChIInChI=1S/C23H18INO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14+
InChIKeyLRRIFQRLHVLWBN-XSFVSMFZSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 55.25
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
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631783
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
(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-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 22148069
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (CID 22148336) is (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid is Cc1ccc(C(=O)N/C(=C/c2ccc(Oc3ccccc3I)cc2)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is LRRIFQRLHVLWBN-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H18INO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14+.
What are the key properties of (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 499.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).