2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate

C27H30O3 — CID 134193101

IUPAC2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc2cc(-c3ccc(CCCCC)cc3)ccc2cc1CO
InChIInChI=1S/C27H30O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-13-23-18-26(19-28)24(17-25(23)16-22)14-15-30-27(29)4-2/h4,8-13,16-18,28H,2-3,5-7,14-15,19H2,1H3
InChIKeyBAQGFWLMJFJPHA-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.00
Rot. Bonds10

About 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate

2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate (PubChem CID 134193101) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
PubChem CID134193101
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc2cc(-c3ccc(CCCCC)cc3)ccc2cc1CO
InChIInChI=1S/C27H30O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-13-23-18-26(19-28)24(17-25(23)16-22)14-15-30-27(29)4-2/h4,8-13,16-18,28H,2-3,5-7,14-15,19H2,1H3
InChIKeyBAQGFWLMJFJPHA-UHFFFAOYSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate (CID 134193101) is 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc2cc(-c3ccc(CCCCC)cc3)ccc2cc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate?
The InChIKey is BAQGFWLMJFJPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-13-23-18-26(19-28)24(17-25(23)16-22)14-15-30-27(29)4-2/h4,8-13,16-18,28H,2-3,5-7,14-15,19H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate?
2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate has a molecular weight of 402.53 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 134193101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).