propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate

C36H39NO4 — CID 71002358

IUPACpropan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H39NO4/c1-26(2)40-35(38)24-14-28-10-18-32(19-11-28)37(34-22-16-31(17-23-34)30-8-6-5-7-9-30)33-20-12-29(13-21-33)15-25-36(39)41-27(3)4/h5-13,16-23,26-27H,14-15,24-25H2,1-4H3
InChIKeyMIKDZSKEUNCEQE-UHFFFAOYSA-N
MW549.71 g/mol
LogP8.59
Rot. Bonds12

About propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate

propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate (PubChem CID 71002358) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
PubChem CID71002358
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Namepropan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H39NO4/c1-26(2)40-35(38)24-14-28-10-18-32(19-11-28)37(34-22-16-31(17-23-34)30-8-6-5-7-9-30)33-20-12-29(13-21-33)15-25-36(39)41-27(3)4/h5-13,16-23,26-27H,14-15,24-25H2,1-4H3
InChIKeyMIKDZSKEUNCEQE-UHFFFAOYSA-N
XLogP8.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770
butan-2-yl 3-phenylpropanoate
CID 562005
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
propan-2-yl 4-[4-(dipropylamino)phenyl]butanoate
CID 90448513
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate (CID 71002358) is propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate is CC(C)OC(=O)CCc1ccc(N(c2ccc(CCC(=O)OC(C)C)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The InChIKey is MIKDZSKEUNCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-26(2)40-35(38)24-14-28-10-18-32(19-11-28)37(34-22-16-31(17-23-34)30-8-6-5-7-9-30)33-20-12-29(13-21-33)15-25-36(39)41-27(3)4/h5-13,16-23,26-27H,14-15,24-25H2,1-4H3.
What are the key properties of propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate?
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate has a molecular weight of 549.71 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 71002358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).