(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one

C33H33NO3 — CID 14916540

IUPAC(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one
SMILESCC(=O)/C=C(/Cc1cc(OCc2ccccc2)c(C)cc1OCc1ccccc1)Nc1ccc(C)cc1
InChIInChI=1S/C33H33NO3/c1-24-14-16-30(17-15-24)34-31(19-26(3)35)20-29-21-32(36-22-27-10-6-4-7-11-27)25(2)18-33(29)37-23-28-12-8-5-9-13-28/h4-19,21,34H,20,22-23H2,1-3H3/b31-19-
InChIKeyBPBFAXXDKZZSLH-DXJNIWACSA-N
MW491.63 g/mol
LogP7.59
Rot. Bonds11

About (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one

(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one (PubChem CID 14916540) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one
PubChem CID14916540
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one
SMILESCC(=O)/C=C(/Cc1cc(OCc2ccccc2)c(C)cc1OCc1ccccc1)Nc1ccc(C)cc1
InChIInChI=1S/C33H33NO3/c1-24-14-16-30(17-15-24)34-31(19-26(3)35)20-29-21-32(36-22-27-10-6-4-7-11-27)25(2)18-33(29)37-23-28-12-8-5-9-13-28/h4-19,21,34H,20,22-23H2,1-3H3/b31-19-
InChIKeyBPBFAXXDKZZSLH-DXJNIWACSA-N
XLogP7.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
CID 4311429
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N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
2-(2,5-dimethylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 46769353
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one?
The IUPAC name of (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one (CID 14916540) is (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one?
The canonical SMILES for (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one is CC(=O)/C=C(/Cc1cc(OCc2ccccc2)c(C)cc1OCc1ccccc1)Nc1ccc(C)cc1.
What is the InChIKey of (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one?
The InChIKey is BPBFAXXDKZZSLH-DXJNIWACSA-N. The full InChI is InChI=1S/C33H33NO3/c1-24-14-16-30(17-15-24)34-31(19-26(3)35)20-29-21-32(36-22-27-10-6-4-7-11-27)25(2)18-33(29)37-23-28-12-8-5-9-13-28/h4-19,21,34H,20,22-23H2,1-3H3/b31-19-.
What are the key properties of (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one?
(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one has a molecular weight of 491.63 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one is sourced from PubChem (CID 14916540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).