3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid

C16H13IO3 — CID 68631589

IUPAC3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(I)cc1OCc1ccccc1
InChIInChI=1S/C16H13IO3/c17-14-8-6-13(7-9-16(18)19)15(10-14)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
InChIKeyYEJOPIZBMOYFHS-UHFFFAOYSA-N
MW380.18 g/mol
LogP3.97
Rot. Bonds5

About 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid

3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 68631589) has the molecular formula C16H13IO3 and a molecular weight of 380.18 g/mol. Its IUPAC name is 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID68631589
Molecular FormulaC16H13IO3
Molecular Weight380.18 g/mol
Exact Mass379.99
IUPAC Name3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(I)cc1OCc1ccccc1
InChIInChI=1S/C16H13IO3/c17-14-8-6-13(7-9-16(18)19)15(10-14)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
InChIKeyYEJOPIZBMOYFHS-UHFFFAOYSA-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-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(1-oxo-7-phenylmethoxy-2,3-dihydroinden-4-yl)prop-2-enoic acid
CID 118184951
4-iodo-2-phenylmethoxyaniline
CID 66756754
1-bromo-4-iodo-2-phenylmethoxybenzene
CID 11516618

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid (CID 68631589) is 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(I)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is YEJOPIZBMOYFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO3/c17-14-8-6-13(7-9-16(18)19)15(10-14)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19).
What are the key properties of 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid?
3-(4-iodo-2-phenylmethoxyphenyl)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 3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 68631589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).