4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

C27H25NO3 — CID 10621573

IUPAC4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(c2ccccc2)C(=O)C1(O)C#CCN(C)c1cccc2ccccc12
InChIInChI=1S/C27H25NO3/c1-19(2)31-26-24(21-12-5-4-6-13-21)25(29)27(26,30)17-10-18-28(3)23-16-9-14-20-11-7-8-15-22(20)23/h4-9,11-16,19,30H,18H2,1-3H3
InChIKeyIGWQHHGCIITUSQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.43
Rot. Bonds5

About 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10621573) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10621573
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(c2ccccc2)C(=O)C1(O)C#CCN(C)c1cccc2ccccc12
InChIInChI=1S/C27H25NO3/c1-19(2)31-26-24(21-12-5-4-6-13-21)25(29)27(26,30)17-10-18-28(3)23-16-9-14-20-11-7-8-15-22(20)23/h4-9,11-16,19,30H,18H2,1-3H3
InChIKeyIGWQHHGCIITUSQ-UHFFFAOYSA-N
XLogP4.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.43
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

2-butyl-4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-3-propan-2-yloxycyclobut-2-en-1-one
CID 10691864
4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 132937787
N-methyl-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 70877197
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59431752
[methyl(naphthalen-1-yl)amino]methylphosphonic acid
CID 19024142
N,N-diethyl-2-[methyl(naphthalen-1-yl)amino]acetamide
CID 60570383
1-N-methyl-1-N-naphthalen-1-yl-4-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59431568
1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea
CID 102087616
N-(bromomethyl)-N-methylnaphthalen-1-amine
CID 115261813
methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
CID 138084079
N,N-diphenylnaphthalen-1-amine
CID 11392281
N-(2,2-dimethylpropyl)-N-naphthalen-1-ylformamide
CID 3843226

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 10621573) is 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is CC(C)OC1=C(c2ccccc2)C(=O)C1(O)C#CCN(C)c1cccc2ccccc12.
What is the InChIKey of 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is IGWQHHGCIITUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-19(2)31-26-24(21-12-5-4-6-13-21)25(29)27(26,30)17-10-18-28(3)23-16-9-14-20-11-7-8-15-22(20)23/h4-9,11-16,19,30H,18H2,1-3H3.
What are the key properties of 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 411.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10621573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).