4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

C28H30O3 — CID 18768139

IUPAC4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H30O3/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(11-13-25(22)31-5)18-6-8-19(9-7-18)26(29)30/h6-13,16-17H,14-15H2,1-5H3,(H,29,30)
InChIKeyHBNBYJCDYSPKDL-UHFFFAOYSA-N
MW414.55 g/mol
LogP7.08
Rot. Bonds4

About 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (PubChem CID 18768139) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
PubChem CID18768139
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H30O3/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(11-13-25(22)31-5)18-6-8-19(9-7-18)26(29)30/h6-13,16-17H,14-15H2,1-5H3,(H,29,30)
InChIKeyHBNBYJCDYSPKDL-UHFFFAOYSA-N
XLogP7.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Adapalene
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Difenacoum
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Methallenestril
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2-(6-Methoxy-2-naphthyl)propionic acid
CID 1302
Menbutone
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Ahpn
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C.I. Vat Green 1
CID 31410
3-Methoxy-7H-benz(de)anthracen-7-one
CID 77267
3-Methoxy-2-naphthoic acid
CID 70161
Uvi 3003
CID 44566108

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (CID 18768139) is 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The InChIKey is HBNBYJCDYSPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(11-13-25(22)31-5)18-6-8-19(9-7-18)26(29)30/h6-13,16-17H,14-15H2,1-5H3,(H,29,30).
What are the key properties of 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid has a molecular weight of 414.55 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 18768139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).