(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone

C42H40O6 — CID 139083076

IUPAC(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone
SMILESCCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1.CCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1
InChIInChI=1S/2C21H20O3/c2*1-4-14-10-16-12-19(23-2)20(24-3)13-17(16)18(11-14)21(22)15-8-6-5-7-9-15/h2*5-13H,4H2,1-3H3
InChIKeyBSDNALGSBCBPFW-UHFFFAOYSA-N
MW640.78 g/mol
LogP9.30
Rot. Bonds10

About (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone

(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone (PubChem CID 139083076) has the molecular formula C42H40O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone
PubChem CID139083076
Molecular FormulaC42H40O6
Molecular Weight640.78 g/mol
Exact Mass640.28
IUPAC Name(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone
SMILESCCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1.CCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1
InChIInChI=1S/2C21H20O3/c2*1-4-14-10-16-12-19(23-2)20(24-3)13-17(16)18(11-14)21(22)15-8-6-5-7-9-15/h2*5-13H,4H2,1-3H3
InChIKeyBSDNALGSBCBPFW-UHFFFAOYSA-N
XLogP9.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone?
The IUPAC name of (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone (CID 139083076) is (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone.
What is the SMILES notation for (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone?
The canonical SMILES for (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone is CCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1.CCc1cc(C(=O)c2ccccc2)c2cc(OC)c(OC)cc2c1.
What is the InChIKey of (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone?
The InChIKey is BSDNALGSBCBPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20O3/c2*1-4-14-10-16-12-19(23-2)20(24-3)13-17(16)18(11-14)21(22)15-8-6-5-7-9-15/h2*5-13H,4H2,1-3H3.
What are the key properties of (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone?
(3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone has a molecular weight of 640.78 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,7-dimethoxynaphthalen-1-yl)-phenylmethanone is sourced from PubChem (CID 139083076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).