2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

C34H22O4 — CID 141466102

IUPAC2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESCc1ccc(C2=C(C3=C(c4ccc(C)cc4)C(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C34H22O4/c1-19-11-15-21(16-12-19)27-29(33(37)25-9-5-3-7-23(25)31(27)35)30-28(22-17-13-20(2)14-18-22)32(36)24-8-4-6-10-26(24)34(30)38/h3-18H,1-2H3
InChIKeyPWTJROJAUFUYER-UHFFFAOYSA-N
MW494.55 g/mol
LogP6.67
Rot. Bonds3

About 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (PubChem CID 141466102) has the molecular formula C34H22O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
PubChem CID141466102
Molecular FormulaC34H22O4
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESCc1ccc(C2=C(C3=C(c4ccc(C)cc4)C(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C34H22O4/c1-19-11-15-21(16-12-19)27-29(33(37)25-9-5-3-7-23(25)31(27)35)30-28(22-17-13-20(2)14-18-22)32(36)24-8-4-6-10-26(24)34(30)38/h3-18H,1-2H3
InChIKeyPWTJROJAUFUYER-UHFFFAOYSA-N
XLogP6.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
2-(4-methylphenyl)-5-[3-[4-(4-methylphenyl)-5-oxo-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 10771140
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
2,3-bis(4-fluorophenyl)-5-methylinden-1-one
CID 102369136
2-methyl-3-phenylinden-1-one
CID 2750462
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
CID 154722109
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
2-amino-3-(4-iodophenyl)naphthalene-1,4-dione
CID 1405554
6,12-bis(4-methylphenyl)indeno[1,2-b]fluorene
CID 102489573
6-(4-methylphenyl)tricyclo[6.4.0.02,4]dodeca-1(12),2,5,8,10-pentaen-7-one
CID 143220003

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (CID 141466102) is 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is Cc1ccc(C2=C(C3=C(c4ccc(C)cc4)C(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The InChIKey is PWTJROJAUFUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O4/c1-19-11-15-21(16-12-19)27-29(33(37)25-9-5-3-7-23(25)31(27)35)30-28(22-17-13-20(2)14-18-22)32(36)24-8-4-6-10-26(24)34(30)38/h3-18H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione has a molecular weight of 494.55 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 141466102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).