(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate

C26H29ClO6 — CID 23038898

IUPAC(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
SMILESCCCOc1c(OCCC)c(OC(=O)Cc2ccc(OCC)cc2)c2cc(Cl)ccc2c1O
InChIInChI=1S/C26H29ClO6/c1-4-13-31-25-23(29)20-12-9-18(27)16-21(20)24(26(25)32-14-5-2)33-22(28)15-17-7-10-19(11-8-17)30-6-3/h7-12,16,29H,4-6,13-15H2,1-3H3
InChIKeySTCQVYHYHRSGCQ-UHFFFAOYSA-N
MW472.97 g/mol
LogP6.32
Rot. Bonds11

About (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate

(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate (PubChem CID 23038898) has the molecular formula C26H29ClO6 and a molecular weight of 472.97 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
PubChem CID23038898
Molecular FormulaC26H29ClO6
Molecular Weight472.97 g/mol
Exact Mass472.17
IUPAC Name(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
SMILESCCCOc1c(OCCC)c(OC(=O)Cc2ccc(OCC)cc2)c2cc(Cl)ccc2c1O
InChIInChI=1S/C26H29ClO6/c1-4-13-31-25-23(29)20-12-9-18(27)16-21(20)24(26(25)32-14-5-2)33-22(28)15-17-7-10-19(11-8-17)30-6-3/h7-12,16,29H,4-6,13-15H2,1-3H3
InChIKeySTCQVYHYHRSGCQ-UHFFFAOYSA-N
XLogP6.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
CID 54510563
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(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-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
(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-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate?
The IUPAC name of (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate (CID 23038898) is (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate is CCCOc1c(OCCC)c(OC(=O)Cc2ccc(OCC)cc2)c2cc(Cl)ccc2c1O.
What is the InChIKey of (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate?
The InChIKey is STCQVYHYHRSGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO6/c1-4-13-31-25-23(29)20-12-9-18(27)16-21(20)24(26(25)32-14-5-2)33-22(28)15-17-7-10-19(11-8-17)30-6-3/h7-12,16,29H,4-6,13-15H2,1-3H3.
What are the key properties of (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate?
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate has a molecular weight of 472.97 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 23038898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).