[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate

C32H33ClO5 — CID 54240287

IUPAC[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
SMILESCCc1ccc(CCOc2c(OC)c(OC)c(OC(=O)Cc3ccc(CC)cc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C32H33ClO5/c1-5-21-7-11-23(12-8-21)17-18-37-29-27-20-25(33)15-16-26(27)30(32(36-4)31(29)35-3)38-28(34)19-24-13-9-22(6-2)10-14-24/h7-16,20H,5-6,17-19H2,1-4H3
InChIKeyQPNKAYZUFCTCPZ-UHFFFAOYSA-N
MW533.06 g/mol
LogP7.40
Rot. Bonds11

About [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate

[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate (PubChem CID 54240287) has the molecular formula C32H33ClO5 and a molecular weight of 533.06 g/mol. Its IUPAC name is [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate.

Molecular Properties

Compound Name[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
PubChem CID54240287
Molecular FormulaC32H33ClO5
Molecular Weight533.06 g/mol
Exact Mass532.20
IUPAC Name[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
SMILESCCc1ccc(CCOc2c(OC)c(OC)c(OC(=O)Cc3ccc(CC)cc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C32H33ClO5/c1-5-21-7-11-23(12-8-21)17-18-37-29-27-20-25(33)15-16-26(27)30(32(36-4)31(29)35-3)38-28(34)19-24-13-9-22(6-2)10-14-24/h7-16,20H,5-6,17-19H2,1-4H3
InChIKeyQPNKAYZUFCTCPZ-UHFFFAOYSA-N
XLogP7.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.06
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 54314099
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(7-chloro-4-phenylmethoxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038601
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
CID 57193117
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate?
The IUPAC name of [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate (CID 54240287) is [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate.
What is the SMILES notation for [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate?
The canonical SMILES for [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate is CCc1ccc(CCOc2c(OC)c(OC)c(OC(=O)Cc3ccc(CC)cc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate?
The InChIKey is QPNKAYZUFCTCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClO5/c1-5-21-7-11-23(12-8-21)17-18-37-29-27-20-25(33)15-16-26(27)30(32(36-4)31(29)35-3)38-28(34)19-24-13-9-22(6-2)10-14-24/h7-16,20H,5-6,17-19H2,1-4H3.
What are the key properties of [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate?
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate has a molecular weight of 533.06 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate is sourced from PubChem (CID 54240287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).