(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid

C17H16O4 — CID 11414899

IUPAC(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OCc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C17H16O4/c1-20-16-9-8-15(11-14(16)7-10-17(18)19)21-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,18,19)/b10-7+
InChIKeyDMTMYTVZLNTHRU-JXMROGBWSA-N
MW284.31 g/mol
LogP3.37
Rot. Bonds6

About (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid

(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 11414899) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID11414899
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(OCc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C17H16O4/c1-20-16-9-8-15(11-14(16)7-10-17(18)19)21-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,18,19)/b10-7+
InChIKeyDMTMYTVZLNTHRU-JXMROGBWSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
CID 169472537

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid (CID 11414899) is (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid is COc1ccc(OCc2ccccc2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is DMTMYTVZLNTHRU-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-16-9-8-15(11-14(16)7-10-17(18)19)21-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 11414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).