(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid

C26H18INO4 — CID 22148545

IUPAC(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C26H18INO4/c27-22-10-3-4-11-24(22)32-19-14-12-17(13-15-19)16-23(26(30)31)28-25(29)21-9-5-7-18-6-1-2-8-20(18)21/h1-16H,(H,28,29)(H,30,31)/b23-16+
InChIKeyATYHLNWYHQPVEQ-XQNSMLJCSA-N
MW535.34 g/mol
LogP6.09
Rot. Bonds6

About (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid

(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid (PubChem CID 22148545) has the molecular formula C26H18INO4 and a molecular weight of 535.34 g/mol. Its IUPAC name is (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
PubChem CID22148545
Molecular FormulaC26H18INO4
Molecular Weight535.34 g/mol
Exact Mass535.03
IUPAC Name(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C26H18INO4/c27-22-10-3-4-11-24(22)32-19-14-12-17(13-15-19)16-23(26(30)31)28-25(29)21-9-5-7-18-6-1-2-8-20(18)21/h1-16H,(H,28,29)(H,30,31)/b23-16+
InChIKeyATYHLNWYHQPVEQ-XQNSMLJCSA-N
XLogP6.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.34
LogP ≤ 56.09
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-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631783
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid (CID 22148545) is (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1cccc2ccccc12.
What is the InChIKey of (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid?
The InChIKey is ATYHLNWYHQPVEQ-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H18INO4/c27-22-10-3-4-11-24(22)32-19-14-12-17(13-15-19)16-23(26(30)31)28-25(29)21-9-5-7-18-6-1-2-8-20(18)21/h1-16H,(H,28,29)(H,30,31)/b23-16+.
What are the key properties of (E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid?
(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid has a molecular weight of 535.34 g/mol, XLogP of 6.09, 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-(naphthalene-1-carbonylamino)prop-2-enoic acid is sourced from PubChem (CID 22148545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).