[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate

C28H23ClO7 — CID 54314099

IUPAC[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(OC)c(OC)c(OC(=O)Cc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C28H23ClO7/c1-32-22-12-8-7-11-20(22)28(31)36-24-19-14-13-18(29)16-21(19)25(27(34-3)26(24)33-2)35-23(30)15-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3
InChIKeySMYAZROJWMFYCU-UHFFFAOYSA-N
MW506.94 g/mol
LogP5.89
Rot. Bonds8

About [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate

[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate (PubChem CID 54314099) has the molecular formula C28H23ClO7 and a molecular weight of 506.94 g/mol. Its IUPAC name is [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
PubChem CID54314099
Molecular FormulaC28H23ClO7
Molecular Weight506.94 g/mol
Exact Mass506.11
IUPAC Name[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(OC)c(OC)c(OC(=O)Cc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C28H23ClO7/c1-32-22-12-8-7-11-20(22)28(31)36-24-19-14-13-18(29)16-21(19)25(27(34-3)26(24)33-2)35-23(30)15-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3
InChIKeySMYAZROJWMFYCU-UHFFFAOYSA-N
XLogP5.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.94
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
1-(2-chloro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 43162219
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) 2-methylpropanoate
CID 54510847

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate (CID 54314099) is [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate.
What is the SMILES notation for [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The canonical SMILES for [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1c(OC)c(OC)c(OC(=O)Cc2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
The InChIKey is SMYAZROJWMFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClO7/c1-32-22-12-8-7-11-20(22)28(31)36-24-19-14-13-18(29)16-21(19)25(27(34-3)26(24)33-2)35-23(30)15-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3.
What are the key properties of [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate?
[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate has a molecular weight of 506.94 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate is sourced from PubChem (CID 54314099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).