2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid

C33H33NO6 — CID 58877996

IUPAC2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
SMILESCOc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C(=O)O)c3OC)ccc2c1
InChIInChI=1S/C33H33NO6/c1-38-25-14-16-26-23(21-25)11-15-27(28-7-6-8-29(33(36)37)32(28)39-2)30(26)31(35)22-9-12-24(13-10-22)40-20-19-34-17-4-3-5-18-34/h6-16,21H,3-5,17-20H2,1-2H3,(H,36,37)
InChIKeyOVVRRLDYKMIBKF-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.32
Rot. Bonds10

About 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid

2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid (PubChem CID 58877996) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
PubChem CID58877996
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
SMILESCOc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C(=O)O)c3OC)ccc2c1
InChIInChI=1S/C33H33NO6/c1-38-25-14-16-26-23(21-25)11-15-27(28-7-6-8-29(33(36)37)32(28)39-2)30(26)31(35)22-9-12-24(13-10-22)40-20-19-34-17-4-3-5-18-34/h6-16,21H,3-5,17-20H2,1-2H3,(H,36,37)
InChIKeyOVVRRLDYKMIBKF-UHFFFAOYSA-N
XLogP6.32
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid (CID 58877996) is 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid is COc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C(=O)O)c3OC)ccc2c1.
What is the InChIKey of 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid?
The InChIKey is OVVRRLDYKMIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-38-25-14-16-26-23(21-25)11-15-27(28-7-6-8-29(33(36)37)32(28)39-2)30(26)31(35)22-9-12-24(13-10-22)40-20-19-34-17-4-3-5-18-34/h6-16,21H,3-5,17-20H2,1-2H3,(H,36,37).
What are the key properties of 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid?
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 58877996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).