[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate

C32H25ClO7 — CID 54510563

IUPAC[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
SMILESCOc1ccc(Oc2c(Oc3ccc(OC)cc3)c(OC(=O)Cc3ccccc3)c3cc(Cl)ccc3c2O)cc1
InChIInChI=1S/C32H25ClO7/c1-36-22-9-13-24(14-10-22)38-31-29(35)26-17-8-21(33)19-27(26)30(40-28(34)18-20-6-4-3-5-7-20)32(31)39-25-15-11-23(37-2)12-16-25/h3-17,19,35H,18H2,1-2H3
InChIKeyYIUQUTIAKUQVQU-UHFFFAOYSA-N
MW557.00 g/mol
LogP7.95
Rot. Bonds9

About [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate

[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate (PubChem CID 54510563) has the molecular formula C32H25ClO7 and a molecular weight of 557.00 g/mol. Its IUPAC name is [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
PubChem CID54510563
Molecular FormulaC32H25ClO7
Molecular Weight557.00 g/mol
Exact Mass556.13
IUPAC Name[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
SMILESCOc1ccc(Oc2c(Oc3ccc(OC)cc3)c(OC(=O)Cc3ccccc3)c3cc(Cl)ccc3c2O)cc1
InChIInChI=1S/C32H25ClO7/c1-36-22-9-13-24(14-10-22)38-31-29(35)26-17-8-21(33)19-27(26)30(40-28(34)18-20-6-4-3-5-7-20)32(31)39-25-15-11-23(37-2)12-16-25/h3-17,19,35H,18H2,1-2H3
InChIKeyYIUQUTIAKUQVQU-UHFFFAOYSA-N
XLogP7.95
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
[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
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
CID 19886874
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 7747145
(4-phenoxyphenyl) 2-(2,4-dichlorophenyl)acetate
CID 7961913
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466

Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate?
The IUPAC name of [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate (CID 54510563) is [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate.
What is the SMILES notation for [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate?
The canonical SMILES for [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate is COc1ccc(Oc2c(Oc3ccc(OC)cc3)c(OC(=O)Cc3ccccc3)c3cc(Cl)ccc3c2O)cc1.
What is the InChIKey of [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate?
The InChIKey is YIUQUTIAKUQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClO7/c1-36-22-9-13-24(14-10-22)38-31-29(35)26-17-8-21(33)19-27(26)30(40-28(34)18-20-6-4-3-5-7-20)32(31)39-25-15-11-23(37-2)12-16-25/h3-17,19,35H,18H2,1-2H3.
What are the key properties of [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate?
[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate has a molecular weight of 557.00 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate is sourced from PubChem (CID 54510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).