N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide

C31H40ClNO4 — CID 131717503

IUPACN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)C2=C(Cl)C(=O)CC3=C2C2CCC3C2=O)c(C(C)(C)CC)c1
InChIInChI=1S/C31H40ClNO4/c1-7-30(3,4)18-10-13-24(22(16-18)31(5,6)8-2)37-15-9-14-33-29(36)26-25-20-12-11-19(28(20)35)21(25)17-23(34)27(26)32/h10,13,16,19-20H,7-9,11-12,14-15,17H2,1-6H3,(H,33,36)
InChIKeyOZFWLLDWWGKKPV-UHFFFAOYSA-N
MW526.12 g/mol
LogP6.32
Rot. Bonds10

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide (PubChem CID 131717503) has the molecular formula C31H40ClNO4 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide
PubChem CID131717503
Molecular FormulaC31H40ClNO4
Molecular Weight526.12 g/mol
Exact Mass525.26
IUPAC NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)C2=C(Cl)C(=O)CC3=C2C2CCC3C2=O)c(C(C)(C)CC)c1
InChIInChI=1S/C31H40ClNO4/c1-7-30(3,4)18-10-13-24(22(16-18)31(5,6)8-2)37-15-9-14-33-29(36)26-25-20-12-11-19(28(20)35)21(25)17-23(34)27(26)32/h10,13,16,19-20H,7-9,11-12,14-15,17H2,1-6H3,(H,33,36)
InChIKeyOZFWLLDWWGKKPV-UHFFFAOYSA-N
XLogP6.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
CID 3685469
(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide
CID 12525045
2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856238
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
CID 19650300

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide?
The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide (CID 131717503) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide.
What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide?
The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide is CCC(C)(C)c1ccc(OCCCNC(=O)C2=C(Cl)C(=O)CC3=C2C2CCC3C2=O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide?
The InChIKey is OZFWLLDWWGKKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClNO4/c1-7-30(3,4)18-10-13-24(22(16-18)31(5,6)8-2)37-15-9-14-33-29(36)26-25-20-12-11-19(28(20)35)21(25)17-23(34)27(26)32/h10,13,16,19-20H,7-9,11-12,14-15,17H2,1-6H3,(H,33,36).
What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide?
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide has a molecular weight of 526.12 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-chloro-5,11-dioxotricyclo[6.2.1.02,7]undeca-2(7),3-diene-3-carboxamide is sourced from PubChem (CID 131717503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).