[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate

C42H35NO4 — CID 14669999

IUPAC[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(COC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-30(44)46-28-32-8-12-35(13-9-32)38-18-24-41(25-19-38)43(40-22-16-37(17-23-40)34-6-4-3-5-7-34)42-26-20-39(21-27-42)36-14-10-33(11-15-36)29-47-31(2)45/h3-27H,28-29H2,1-2H3
InChIKeyLJPDSSGIQRNFKX-UHFFFAOYSA-N
MW617.75 g/mol
LogP10.28
Rot. Bonds10

About [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate

[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate (PubChem CID 14669999) has the molecular formula C42H35NO4 and a molecular weight of 617.75 g/mol. Its IUPAC name is [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
PubChem CID14669999
Molecular FormulaC42H35NO4
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Name[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(COC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-30(44)46-28-32-8-12-35(13-9-32)38-18-24-41(25-19-38)43(40-22-16-37(17-23-40)34-6-4-3-5-7-34)42-26-20-39(21-27-42)36-14-10-33(11-15-36)29-47-31(2)45/h3-27H,28-29H2,1-2H3
InChIKeyLJPDSSGIQRNFKX-UHFFFAOYSA-N
XLogP10.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(N-[4-[4-(N-[4-(acetyloxymethyl)phenyl]-4-methylanilino)phenyl]phenyl]-4-methylanilino)phenyl]methyl acetate
CID 21360304
[4-[4-(acetyloxymethyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]methyl acetate
CID 59801354
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
benzyl acetate
CID 8785
4-(methoxymethyl)-N-[4-[4-[4-(methoxymethyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 58607563
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl acetate
CID 70808950
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
2-[[4-[4-(N-phenylanilino)phenyl]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392192
benzyl acetate;formonitrile
CID 175329925

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate?
The IUPAC name of [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate (CID 14669999) is [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate?
The canonical SMILES for [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(COC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate?
The InChIKey is LJPDSSGIQRNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO4/c1-30(44)46-28-32-8-12-35(13-9-32)38-18-24-41(25-19-38)43(40-22-16-37(17-23-40)34-6-4-3-5-7-34)42-26-20-39(21-27-42)36-14-10-33(11-15-36)29-47-31(2)45/h3-27H,28-29H2,1-2H3.
What are the key properties of [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate?
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate has a molecular weight of 617.75 g/mol, XLogP of 10.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate is sourced from PubChem (CID 14669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).