(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid

C25H24O5 — CID 149290429

IUPAC(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
SMILESCC1=C(CCCC(=O)C[C@@H](Cc2ccccc2)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24O5/c1-16-20(24(28)22-12-6-5-11-21(22)23(16)27)13-7-10-19(26)15-18(25(29)30)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyXUSRIJBDPAYHJN-GOSISDBHSA-N
MW404.46 g/mol
LogP4.46
Rot. Bonds9

About (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid

(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid (PubChem CID 149290429) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
PubChem CID149290429
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
SMILESCC1=C(CCCC(=O)C[C@@H](Cc2ccccc2)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H24O5/c1-16-20(24(28)22-12-6-5-11-21(22)23(16)27)13-7-10-19(26)15-18(25(29)30)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyXUSRIJBDPAYHJN-GOSISDBHSA-N
XLogP4.46
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[(4-hydroxyphenyl)methyl]-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoate
CID 148567465
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
4-benzyl-9-chloro-3-methyl-6-oxonon-2-enal
CID 139608795
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
N-benzyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67159905
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
N-benzyl-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67110637
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid?
The IUPAC name of (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid (CID 149290429) is (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid.
What is the SMILES notation for (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid?
The canonical SMILES for (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid is CC1=C(CCCC(=O)C[C@@H](Cc2ccccc2)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid?
The InChIKey is XUSRIJBDPAYHJN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24O5/c1-16-20(24(28)22-12-6-5-11-21(22)23(16)27)13-7-10-19(26)15-18(25(29)30)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid?
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid is sourced from PubChem (CID 149290429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).