methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate

C30H29NO3 — CID 70683737

IUPACmethyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1
InChIInChI=1S/C30H29NO3/c1-33-29(32)26-17-16-25(34-21-24-15-14-22-10-6-7-13-28(22)31-24)20-27(26)30(18-8-3-9-19-30)23-11-4-2-5-12-23/h2,4-7,10-17,20H,3,8-9,18-19,21H2,1H3
InChIKeyQHDANNFQIHKXKY-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.85
Rot. Bonds6

About methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70683737) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70683737
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namemethyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1
InChIInChI=1S/C30H29NO3/c1-33-29(32)26-17-16-25(34-21-24-15-14-22-10-6-7-13-28(22)31-24)20-27(26)30(18-8-3-9-19-30)23-11-4-2-5-12-23/h2,4-7,10-17,20H,3,8-9,18-19,21H2,1H3
InChIKeyQHDANNFQIHKXKY-UHFFFAOYSA-N
XLogP6.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 70683737) is methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1.
What is the InChIKey of methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is QHDANNFQIHKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-33-29(32)26-17-16-25(34-21-24-15-14-22-10-6-7-13-28(22)31-24)20-27(26)30(18-8-3-9-19-30)23-11-4-2-5-12-23/h2,4-7,10-17,20H,3,8-9,18-19,21H2,1H3.
What are the key properties of methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 451.57 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylcyclohexyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).