tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate

C23H24O5 — CID 44725396

IUPACtert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
SMILESCOc1cccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3c(OC)cccc23)c1
InChIInChI=1S/C23H24O5/c1-23(2,3)28-22(25)17-13-18(24)21-16(10-7-11-19(21)27-5)20(17)14-8-6-9-15(12-14)26-4/h6-13,24H,1-5H3
InChIKeyNVTLKTYYCIGWQV-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate

tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate (PubChem CID 44725396) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
PubChem CID44725396
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Nametert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
SMILESCOc1cccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3c(OC)cccc23)c1
InChIInChI=1S/C23H24O5/c1-23(2,3)28-22(25)17-13-18(24)21-16(10-7-11-19(21)27-5)20(17)14-8-6-9-15(12-14)26-4/h6-13,24H,1-5H3
InChIKeyNVTLKTYYCIGWQV-UHFFFAOYSA-N
XLogP5.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-hydroxy-6,7-dimethoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate
CID 3478578
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
8-methoxy-3-methyl-4-phenylnaphthalen-1-ol
CID 101420154
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 3679336
1,5-dichloro-9,10-bis(3-methoxyphenyl)anthracene
CID 10790094
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
2-hydroxy-5-(3-methoxyphenyl)benzoic acid
CID 4564140
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate (CID 44725396) is tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate is COc1cccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3c(OC)cccc23)c1.
What is the InChIKey of tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate?
The InChIKey is NVTLKTYYCIGWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-23(2,3)28-22(25)17-13-18(24)21-16(10-7-11-19(21)27-5)20(17)14-8-6-9-15(12-14)26-4/h6-13,24H,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate?
tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-5-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 44725396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).