7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one

C29H29NO3 — CID 11419288

IUPAC7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCCCCc1ccc(C#Cc2ccc(CNc3ccc4c(c3)OC(C)(C)OC4=O)cc2)cc1
InChIInChI=1S/C29H29NO3/c1-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-25-17-18-26-27(19-25)32-29(2,3)33-28(26)31/h7-10,13-19,30H,4-6,20H2,1-3H3
InChIKeyWXQXZMOKIKAWPD-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.33
Rot. Bonds6

About 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one

7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 11419288) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID11419288
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCCCCc1ccc(C#Cc2ccc(CNc3ccc4c(c3)OC(C)(C)OC4=O)cc2)cc1
InChIInChI=1S/C29H29NO3/c1-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-25-17-18-26-27(19-25)32-29(2,3)33-28(26)31/h7-10,13-19,30H,4-6,20H2,1-3H3
InChIKeyWXQXZMOKIKAWPD-UHFFFAOYSA-N
XLogP6.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 69469641
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
3-(4-butylphenyl)-N-ethylprop-2-yn-1-amine
CID 114498039
N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide
CID 70939371
N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide
CID 142994785
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine
CID 142994793
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 11419288) is 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one is CCCCc1ccc(C#Cc2ccc(CNc3ccc4c(c3)OC(C)(C)OC4=O)cc2)cc1.
What is the InChIKey of 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is WXQXZMOKIKAWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)20-30-25-17-18-26-27(19-25)32-29(2,3)33-28(26)31/h7-10,13-19,30H,4-6,20H2,1-3H3.
What are the key properties of 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one?
7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 439.56 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 11419288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).