[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C32H34O7 — CID 134245895

IUPAC[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)c1
InChIInChI=1S/C32H34O7/c1-4-5-6-7-24-8-10-25(11-9-24)21-37-28-14-12-26(13-15-28)27-16-29(38-31(35)22(2)19-33)18-30(17-27)39-32(36)23(3)20-34/h8-18,33-34H,2-7,19-21H2,1H3
InChIKeyMTXSTTQNVQIXNA-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.57
Rot. Bonds14

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245895) has the molecular formula C32H34O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245895
Molecular FormulaC32H34O7
Molecular Weight530.62 g/mol
Exact Mass530.23
IUPAC Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)c1
InChIInChI=1S/C32H34O7/c1-4-5-6-7-24-8-10-25(11-9-24)21-37-28-14-12-26(13-15-28)27-16-29(38-31(35)22(2)19-33)18-30(17-27)39-32(36)23(3)20-34/h8-18,33-34H,2-7,19-21H2,1H3
InChIKeyMTXSTTQNVQIXNA-UHFFFAOYSA-N
XLogP5.57
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 134245634
2-[3-(2-methoxyethoxy)-5-[4-[[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247664
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245895) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(OCc3ccc(CCCCC)cc3)cc2)c1.
What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is MTXSTTQNVQIXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O7/c1-4-5-6-7-24-8-10-25(11-9-24)21-37-28-14-12-26(13-15-28)27-16-29(38-31(35)22(2)19-33)18-30(17-27)39-32(36)23(3)20-34/h8-18,33-34H,2-7,19-21H2,1H3.
What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 530.62 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).