2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate

C42H48O5 — CID 134193926

IUPAC2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc3cc(-c4ccc(CCCCC)cc4CCOC(=O)C(=C)C)ccc3c2)ccc1CCCO
InChIInChI=1S/C42H48O5/c1-6-7-8-10-31-12-19-40(39(25-31)21-24-47-42(45)30(4)5)38-18-17-35-26-34(15-16-36(35)28-38)33-14-13-32(11-9-22-43)37(27-33)20-23-46-41(44)29(2)3/h12-19,25-28,43H,2,4,6-11,20-24H2,1,3,5H3
InChIKeyPPNUBALTXYRSET-UHFFFAOYSA-N
MW632.84 g/mol
LogP9.15
Rot. Bonds17

About 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate

2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193926) has the molecular formula C42H48O5 and a molecular weight of 632.84 g/mol. Its IUPAC name is 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193926
Molecular FormulaC42H48O5
Molecular Weight632.84 g/mol
Exact Mass632.35
IUPAC Name2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc3cc(-c4ccc(CCCCC)cc4CCOC(=O)C(=C)C)ccc3c2)ccc1CCCO
InChIInChI=1S/C42H48O5/c1-6-7-8-10-31-12-19-40(39(25-31)21-24-47-42(45)30(4)5)38-18-17-35-26-34(15-16-36(35)28-38)33-14-13-32(11-9-22-43)37(27-33)20-23-46-41(44)29(2)3/h12-19,25-28,43H,2,4,6-11,20-24H2,1,3,5H3
InChIKeyPPNUBALTXYRSET-UHFFFAOYSA-N
XLogP9.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate
CID 139442850
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 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) is 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc3cc(-c4ccc(CCCCC)cc4CCOC(=O)C(=C)C)ccc3c2)ccc1CCCO.
What is the InChIKey of 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is PPNUBALTXYRSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O5/c1-6-7-8-10-31-12-19-40(39(25-31)21-24-47-42(45)30(4)5)38-18-17-35-26-34(15-16-36(35)28-38)33-14-13-32(11-9-22-43)37(27-33)20-23-46-41(44)29(2)3/h12-19,25-28,43H,2,4,6-11,20-24H2,1,3,5H3.
What are the key properties of 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate?
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 632.84 g/mol, XLogP of 9.15, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).