2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

C38H42O6 — CID 163755739

IUPAC2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)CCO)cc(-c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)c1
InChIInChI=1S/C38H42O6/c1-3-4-5-6-28-7-8-35-25-34(14-13-33(35)22-28)31-9-11-32(12-10-31)36-23-29(16-19-43-37(41)15-18-39)21-30(24-36)17-20-44-38(42)27(2)26-40/h7-14,21-25,39-40H,2-6,15-20,26H2,1H3
InChIKeyLTWLVSNCGIGIKV-UHFFFAOYSA-N
MW594.75 g/mol
LogP7.01
Rot. Bonds16

About 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 163755739) has the molecular formula C38H42O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID163755739
Molecular FormulaC38H42O6
Molecular Weight594.75 g/mol
Exact Mass594.30
IUPAC Name2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCc1cc(CCOC(=O)CCO)cc(-c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)c1
InChIInChI=1S/C38H42O6/c1-3-4-5-6-28-7-8-35-25-34(14-13-33(35)22-28)31-9-11-32(12-10-31)36-23-29(16-19-43-37(41)15-18-39)21-30(24-36)17-20-44-38(42)27(2)26-40/h7-14,21-25,39-40H,2-6,15-20,26H2,1H3
InChIKeyLTWLVSNCGIGIKV-UHFFFAOYSA-N
XLogP7.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[2-[2-(methylaminomethyl)prop-2-enoyloxy]ethyl]-5-(4-pentylphenyl)phenyl]ethyl 2-(methylaminomethyl)prop-2-enoate
CID 134245630
2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164073
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164101
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[5-[4-(6-pentylnaphthalen-2-yl)phenyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244453
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
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
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 163755739) is 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCc1cc(CCOC(=O)CCO)cc(-c2ccc(-c3ccc4cc(CCCCC)ccc4c3)cc2)c1.
What is the InChIKey of 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is LTWLVSNCGIGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O6/c1-3-4-5-6-28-7-8-35-25-34(14-13-33(35)22-28)31-9-11-32(12-10-31)36-23-29(16-19-43-37(41)15-18-39)21-30(24-36)17-20-44-38(42)27(2)26-40/h7-14,21-25,39-40H,2-6,15-20,26H2,1H3.
What are the key properties of 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 594.75 g/mol, XLogP of 7.01, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-hydroxypropanoyloxy)ethyl]-5-[4-(6-pentylnaphthalen-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 163755739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).