1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone

C27H25NO3 — CID 146800315

IUPAC1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(CC(=O)c2cccc(OC(c3ccc(C(C)=O)cc3)C(C)C)c2)cc1
InChIInChI=1S/C27H25NO3/c1-18(2)27(22-12-10-21(11-13-22)19(3)29)31-25-7-5-6-23(17-25)26(30)16-20-8-14-24(28-4)15-9-20/h5-15,17-18,27H,16H2,1-3H3
InChIKeyRXTOPQDRPFHYDK-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.64
Rot. Bonds8

About 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone

1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone (PubChem CID 146800315) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone
PubChem CID146800315
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone
SMILES[C-]#[N+]c1ccc(CC(=O)c2cccc(OC(c3ccc(C(C)=O)cc3)C(C)C)c2)cc1
InChIInChI=1S/C27H25NO3/c1-18(2)27(22-12-10-21(11-13-22)19(3)29)31-25-7-5-6-23(17-25)26(30)16-20-8-14-24(28-4)15-9-20/h5-15,17-18,27H,16H2,1-3H3
InChIKeyRXTOPQDRPFHYDK-UHFFFAOYSA-N
XLogP6.64
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
CID 159858051
1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
CID 158691931
1-[4-(4-acetylphenoxy)phenyl]-2-phenylethanone
CID 102402149
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
2-(4-acetylphenyl)-1-(2,6-dimethylphenyl)ethanone
CID 176753519
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
2-(5-ethyl-2-pyridinyl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 115786328
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
1-(4-butan-2-ylphenyl)-2-(3-methoxyphenyl)ethanone
CID 43337811

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone?
The IUPAC name of 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone (CID 146800315) is 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone.
What is the SMILES notation for 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone?
The canonical SMILES for 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone is [C-]#[N+]c1ccc(CC(=O)c2cccc(OC(c3ccc(C(C)=O)cc3)C(C)C)c2)cc1.
What is the InChIKey of 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone?
The InChIKey is RXTOPQDRPFHYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18(2)27(22-12-10-21(11-13-22)19(3)29)31-25-7-5-6-23(17-25)26(30)16-20-8-14-24(28-4)15-9-20/h5-15,17-18,27H,16H2,1-3H3.
What are the key properties of 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone?
1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone has a molecular weight of 411.50 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-acetylphenyl)-2-methylpropoxy]phenyl]-2-(4-isocyanophenyl)ethanone is sourced from PubChem (CID 146800315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).