tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate

C27H30O8 — CID 3679336

IUPACtert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1ccc(-c2c(C(=O)OC(C)(C)C)cc(OC(C)=O)c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H30O8/c1-15(28)34-21-14-19(26(29)35-27(2,3)4)25(16-9-10-20(30-5)22(11-16)31-6)18-13-24(33-8)23(32-7)12-17(18)21/h9-14H,1-8H3
InChIKeyKYCVFXNLQDHUOO-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate

tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 3679336) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
PubChem CID3679336
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Nametert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1ccc(-c2c(C(=O)OC(C)(C)C)cc(OC(C)=O)c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C27H30O8/c1-15(28)34-21-14-19(26(29)35-27(2,3)4)25(16-9-10-20(30-5)22(11-16)31-6)18-13-24(33-8)23(32-7)12-17(18)21/h9-14H,1-8H3
InChIKeyKYCVFXNLQDHUOO-UHFFFAOYSA-N
XLogP5.42
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615814
tert-butyl 4-hydroxy-6,7-dimethoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
CID 3478578
methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
CID 18541965
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
methyl 1-(4-tert-butylphenyl)-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615700
tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
CID 44725396
[4-(3,4-dimethoxyphenyl)sulfanyl-2-methoxyphenyl] acetate
CID 122520347
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
(3,4-dimethoxyphenyl) acetate
CID 593001
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate (CID 3679336) is tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate is COc1ccc(-c2c(C(=O)OC(C)(C)C)cc(OC(C)=O)c3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is KYCVFXNLQDHUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O8/c1-15(28)34-21-14-19(26(29)35-27(2,3)4)25(16-9-10-20(30-5)22(11-16)31-6)18-13-24(33-8)23(32-7)12-17(18)21/h9-14H,1-8H3.
What are the key properties of tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 3679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).