(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid

C24H26O3 — CID 71503444

IUPAC(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)C=CC2(C)C
InChIInChI=1S/C24H26O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-14,25H,1-5H3,(H,26,27)/b9-7+
InChIKeyKEKDDMHLCXISDJ-VQHVLOKHSA-N
MW362.47 g/mol
LogP5.59
Rot. Bonds3

About (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid (PubChem CID 71503444) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid
PubChem CID71503444
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)C=CC2(C)C
InChIInChI=1S/C24H26O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-14,25H,1-5H3,(H,26,27)/b9-7+
InChIKeyKEKDDMHLCXISDJ-VQHVLOKHSA-N
XLogP5.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154656084
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid
CID 70183794
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 97103339
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid (CID 71503444) is (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid is Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)C=CC2(C)C.
What is the InChIKey of (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is KEKDDMHLCXISDJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H26O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-14,25H,1-5H3,(H,26,27)/b9-7+.
What are the key properties of (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 71503444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).