(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid

C16H13IO3 — CID 17245134

IUPAC(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(I)cc2)cc1
InChIInChI=1S/C16H13IO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
InChIKeyHSBSALCWKYDCPA-BJMVGYQFSA-N
MW380.18 g/mol
LogP3.97
Rot. Bonds5

About (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 17245134) has the molecular formula C16H13IO3 and a molecular weight of 380.18 g/mol. Its IUPAC name is (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID17245134
Molecular FormulaC16H13IO3
Molecular Weight380.18 g/mol
Exact Mass379.99
IUPAC Name(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccc(I)cc2)cc1
InChIInChI=1S/C16H13IO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
InChIKeyHSBSALCWKYDCPA-BJMVGYQFSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
4-[(4-iodophenyl)methoxy]benzaldehyde
CID 882484
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 141162132
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2554303
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
CID 82185712

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid (CID 17245134) is (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccc(I)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HSBSALCWKYDCPA-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H13IO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+.
What are the key properties of (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 380.18 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 17245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).