[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate

C21H18O6 — CID 102023640

IUPAC[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate
SMILESCOc1cc(C(OC(C)=O)c2ccccc2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C21H18O6/c1-12(22)27-20(13-7-5-4-6-8-13)14-11-17(25-2)18-15(23)9-10-16(24)19(18)21(14)26-3/h4-11,20H,1-3H3
InChIKeyWKLHIUSMMZXFAN-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.29
Rot. Bonds5

About [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate

[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate (PubChem CID 102023640) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate.

Molecular Properties

Compound Name[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate
PubChem CID102023640
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate
SMILESCOc1cc(C(OC(C)=O)c2ccccc2)c(OC)c2c1C(=O)C=CC2=O
InChIInChI=1S/C21H18O6/c1-12(22)27-20(13-7-5-4-6-8-13)14-11-17(25-2)18-15(23)9-10-16(24)19(18)21(14)26-3/h4-11,20H,1-3H3
InChIKeyWKLHIUSMMZXFAN-UHFFFAOYSA-N
XLogP3.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

benzhydryl acetate;hydrazine
CID 122610283
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
6-(1-ethylsulfonyl-4-hydroxy-3,3-dimethylbutyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 175322275
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
benzhydryl (2S)-2-(2-methoxyphenyl)propanoate
CID 156776599
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
[[4-[(E)-2-methoxyethenyl]phenyl]-phenylmethyl] acetate
CID 19375123
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
CID 122698695
[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966

Frequently Asked Questions

What is the IUPAC name of [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate?
The IUPAC name of [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate (CID 102023640) is [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate.
What is the SMILES notation for [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate?
The canonical SMILES for [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate is COc1cc(C(OC(C)=O)c2ccccc2)c(OC)c2c1C(=O)C=CC2=O.
What is the InChIKey of [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate?
The InChIKey is WKLHIUSMMZXFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12(22)27-20(13-7-5-4-6-8-13)14-11-17(25-2)18-15(23)9-10-16(24)19(18)21(14)26-3/h4-11,20H,1-3H3.
What are the key properties of [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate?
[(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate has a molecular weight of 366.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-phenylmethyl] acetate is sourced from PubChem (CID 102023640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).