(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C29H26O4 — CID 11582975

IUPAC(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C29H26O4/c1-19(2)16-23-17-22-18-24(30)11-14-26(22)29(28(23)21-6-4-3-5-7-21)33-25-12-8-20(9-13-25)10-15-27(31)32/h3-15,17-19,30H,16H2,1-2H3,(H,31,32)/b15-10+
InChIKeyMMFRVJDOHBKSPA-XNTDXEJSSA-N
MW438.52 g/mol
LogP7.30
Rot. Bonds7

About (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 11582975) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID11582975
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C29H26O4/c1-19(2)16-23-17-22-18-24(30)11-14-26(22)29(28(23)21-6-4-3-5-7-21)33-25-12-8-20(9-13-25)10-15-27(31)32/h3-15,17-19,30H,16H2,1-2H3,(H,31,32)/b15-10+
InChIKeyMMFRVJDOHBKSPA-XNTDXEJSSA-N
XLogP7.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4,5-Dihydroxy-2-methylnaphthalen-1-yl)-4-hydroxy-2H-pyran-2-one
CID 54685140
Uvi 3003
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CID 737853
Pannorin
CID 54692973
3,6-Dimethoxyphenanthren-4-yl acetate
CID 273034
Cirrhopetalanthin
CID 9982511
1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
CID 14630664
Orlandin
CID 5484238
(R)-(+)-2'-Methoxy-(1,1'-binaphthalen)-2-ol
CID 318597
4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2H-chromen-3-yl)methyl]-6,7-dimethyl-2H-chromen-2-one
CID 54736430
4-Hydroxy-3-[(4-hydroxy-7,8-dimethyl-2-oxochromen-3-yl)methyl]-7,8-dimethylchromen-2-one
CID 54736435
Acrylic acid derivative, 14
CID 10136146

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 11582975) is (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is CC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is MMFRVJDOHBKSPA-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H26O4/c1-19(2)16-23-17-22-18-24(30)11-14-26(22)29(28(23)21-6-4-3-5-7-21)33-25-12-8-20(9-13-25)10-15-27(31)32/h3-15,17-19,30H,16H2,1-2H3,(H,31,32)/b15-10+.
What are the key properties of (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 438.52 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-3-(2-methylpropyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11582975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).