(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

C27H37NO3 — CID 18179043

IUPAC(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)(C)C)cc1OC(C)(C)C
InChIInChI=1S/C27H37NO3/c1-9-10-20-17-21(13-16-23(29)19-11-14-22(28-8)15-12-19)25(31-27(5,6)7)18-24(20)30-26(2,3)4/h11-18,28H,9-10H2,1-8H3/b16-13+
InChIKeyYZUTUCQFMJWFPN-DTQAZKPQSA-N
MW423.60 g/mol
LogP6.93
Rot. Bonds8

About (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (PubChem CID 18179043) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
PubChem CID18179043
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
SMILESCCCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)(C)C)cc1OC(C)(C)C
InChIInChI=1S/C27H37NO3/c1-9-10-20-17-21(13-16-23(29)19-11-14-22(28-8)15-12-19)25(31-27(5,6)7)18-24(20)30-26(2,3)4/h11-18,28H,9-10H2,1-8H3/b16-13+
InChIKeyYZUTUCQFMJWFPN-DTQAZKPQSA-N
XLogP6.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 67803495
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54038781
(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179154
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178286
(E)-1-[4-(methylamino)phenyl]-3-[5-(2-methylbut-3-en-2-yl)-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18179082
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-ethylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345055
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591
3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54402984
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54513919
[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (CID 18179043) is (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is CCCc1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OC(C)(C)C)cc1OC(C)(C)C.
What is the InChIKey of (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
The InChIKey is YZUTUCQFMJWFPN-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H37NO3/c1-9-10-20-17-21(13-16-23(29)19-11-14-22(28-8)15-12-19)25(31-27(5,6)7)18-24(20)30-26(2,3)4/h11-18,28H,9-10H2,1-8H3/b16-13+.
What are the key properties of (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?
(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one has a molecular weight of 423.60 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18179043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).