[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate

C38H46O3 — CID 134246709

IUPAC[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)c1ccc2c(c1)CCc1cc(-c3ccc(CCC4CCC(CCC)CC4)cc3)ccc1-2
InChIInChI=1S/C38H46O3/c1-4-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)31-18-20-36-33(22-31)16-17-34-23-32(19-21-37(34)36)35(24-39)25-41-38(40)26(2)3/h12-15,18-23,27-28,35,39H,2,4-11,16-17,24-25H2,1,3H3
InChIKeyJDDLKUSWFHEPBF-UHFFFAOYSA-N
MW550.78 g/mol
LogP8.85
Rot. Bonds11

About [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate

[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate (PubChem CID 134246709) has the molecular formula C38H46O3 and a molecular weight of 550.78 g/mol. Its IUPAC name is [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate
PubChem CID134246709
Molecular FormulaC38H46O3
Molecular Weight550.78 g/mol
Exact Mass550.34
IUPAC Name[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)c1ccc2c(c1)CCc1cc(-c3ccc(CCC4CCC(CCC)CC4)cc3)ccc1-2
InChIInChI=1S/C38H46O3/c1-4-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)31-18-20-36-33(22-31)16-17-34-23-32(19-21-37(34)36)35(24-39)25-41-38(40)26(2)3/h12-15,18-23,27-28,35,39H,2,4-11,16-17,24-25H2,1,3H3
InChIKeyJDDLKUSWFHEPBF-UHFFFAOYSA-N
XLogP8.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 145412014
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411489
[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal
CID 142281777
[2-[[4-[4-[2-[4-(4-fluorobutyl)cyclohexyl]ethyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246562
[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
CID 134244421
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411675
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate (CID 134246709) is [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)c1ccc2c(c1)CCc1cc(-c3ccc(CCC4CCC(CCC)CC4)cc3)ccc1-2.
What is the InChIKey of [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate?
The InChIKey is JDDLKUSWFHEPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O3/c1-4-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)31-18-20-36-33(22-31)16-17-34-23-32(19-21-37(34)36)35(24-39)25-41-38(40)26(2)3/h12-15,18-23,27-28,35,39H,2,4-11,16-17,24-25H2,1,3H3.
What are the key properties of [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate?
[3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate has a molecular weight of 550.78 g/mol, XLogP of 8.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[7-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]-9,10-dihydrophenanthren-2-yl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).