methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate

C39H33NO2 — CID 174500686

IUPACmethyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C39H33NO2/c1-42-39(41)30-17-15-29(16-18-30)38-36(12-7-25-40-38)35-22-20-28(14-13-26-8-3-2-4-9-26)32-23-24-33-31-11-6-5-10-27(31)19-21-34(33)37(32)35/h2-12,15-18,21,23-25,28H,13-14,19-20,22H2,1H3
InChIKeyGCYXADZTGMOWFB-UHFFFAOYSA-N
MW547.70 g/mol
LogP7.25
Rot. Bonds6

About methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate

methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate (PubChem CID 174500686) has the molecular formula C39H33NO2 and a molecular weight of 547.70 g/mol. Its IUPAC name is methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate
PubChem CID174500686
Molecular FormulaC39H33NO2
Molecular Weight547.70 g/mol
Exact Mass547.25
IUPAC Namemethyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C39H33NO2/c1-42-39(41)30-17-15-29(16-18-30)38-36(12-7-25-40-38)35-22-20-28(14-13-26-8-3-2-4-9-26)32-23-24-33-31-11-6-5-10-27(31)19-21-34(33)37(32)35/h2-12,15-18,21,23-25,28H,13-14,19-20,22H2,1H3
InChIKeyGCYXADZTGMOWFB-UHFFFAOYSA-N
XLogP7.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
CID 174568712
1-benzyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydrochrysene;pyridine
CID 174548492
1,2,3,6-tetrahydrochrysen-1-yl benzoate
CID 174455552
methyl 4-(3-ethenyl-2-pyridinyl)benzoate
CID 59725668
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
8-(3-methoxy-2-pyridinyl)-N-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 18933161
N-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1,2,3,6-tetrahydrochrysene-1-carboxamide;methyl pyridine-2-carboxylate
CID 174311822
(4-fluorophenyl)-(1,2,3,6-tetrahydrochrysen-1-yl)methanone
CID 174525414
methyl 4-[2-ethyl-4-oxo-3-(2-phenylethyl)quinazolin-8-yl]benzoate
CID 73292340
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
2-(benzylamino)-1-(1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 175248092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate (CID 174500686) is methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ncccc2C2=c3c(ccc4c3=CCc3ccccc3-4)C(CCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate?
The InChIKey is GCYXADZTGMOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO2/c1-42-39(41)30-17-15-29(16-18-30)38-36(12-7-25-40-38)35-22-20-28(14-13-26-8-3-2-4-9-26)32-23-24-33-31-11-6-5-10-27(31)19-21-34(33)37(32)35/h2-12,15-18,21,23-25,28H,13-14,19-20,22H2,1H3.
What are the key properties of methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate?
methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate has a molecular weight of 547.70 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(2-phenylethyl)-1,2,3,6-tetrahydrochrysen-4-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 174500686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).