(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

C22H26O4 — CID 22557668

IUPAC(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCCCCCO/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H26O4/c1-2-3-4-8-15-25-21(22(23)24)16-18-11-13-20(14-12-18)26-17-19-9-6-5-7-10-19/h5-7,9-14,16H,2-4,8,15,17H2,1H3,(H,23,24)/b21-16-
InChIKeyGUDRNLGMERVUQU-PGMHBOJBSA-N
MW354.45 g/mol
LogP5.29
Rot. Bonds11

About (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 22557668) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID22557668
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCCCCCCO/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H26O4/c1-2-3-4-8-15-25-21(22(23)24)16-18-11-13-20(14-12-18)26-17-19-9-6-5-7-10-19/h5-7,9-14,16H,2-4,8,15,17H2,1H3,(H,23,24)/b21-16-
InChIKeyGUDRNLGMERVUQU-PGMHBOJBSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177587
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
phenoxymethylbenzene;tetradecane
CID 175006528
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (CID 22557668) is (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is CCCCCCO/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is GUDRNLGMERVUQU-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-4-8-15-25-21(22(23)24)16-18-11-13-20(14-12-18)26-17-19-9-6-5-7-10-19/h5-7,9-14,16H,2-4,8,15,17H2,1H3,(H,23,24)/b21-16-.
What are the key properties of (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 22557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).