1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one

C28H26O — CID 140992150

IUPAC1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C28H26O/c1-20-9-12-22(13-10-20)24-17-18-28(2,3)26-19-23(14-15-25(24)26)27(29)16-11-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3
InChIKeyKZDLDVKXICWIED-UHFFFAOYSA-N
MW378.52 g/mol
LogP7.00
Rot. Bonds4

About 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one

1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 140992150) has the molecular formula C28H26O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
PubChem CID140992150
Molecular FormulaC28H26O
Molecular Weight378.52 g/mol
Exact Mass378.20
IUPAC Name1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C28H26O/c1-20-9-12-22(13-10-20)24-17-18-28(2,3)26-19-23(14-15-25(24)26)27(29)16-11-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3
InChIKeyKZDLDVKXICWIED-UHFFFAOYSA-N
XLogP7.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
2-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 67594552
2-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 70347469
4-[3-(8,8-dimethyl-5-thiophen-2-yl-7H-naphthalen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 54528150
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-[4-[[5-(4-tert-butylphenyl)-8,8-dimethyl-7H-naphthalen-2-yl]selanyl]phenyl]prop-2-enoic acid
CID 10346430
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690

Frequently Asked Questions

What is the IUPAC name of 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one (CID 140992150) is 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one is Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)C=Cc4ccccc4)ccc32)cc1.
What is the InChIKey of 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KZDLDVKXICWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O/c1-20-9-12-22(13-10-20)24-17-18-28(2,3)26-19-23(14-15-25(24)26)27(29)16-11-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3.
What are the key properties of 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one?
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 378.52 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 140992150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).