[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate

C30H27NO3 — CID 92971877

IUPAC[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate
SMILESCC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(OC(=O)/C=C\c3ccccc3)cc21
InChIInChI=1S/C30H27NO3/c1-22-21-30(2,3)31(28(32)18-14-23-10-6-4-7-11-23)27-17-16-25(20-26(22)27)34-29(33)19-15-24-12-8-5-9-13-24/h4-21H,1-3H3/b18-14+,19-15-
InChIKeyIIFVKEOOJCVEJF-CBSGOVTASA-N
MW449.55 g/mol
LogP6.55
Rot. Bonds5

About [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate

[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 92971877) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate
PubChem CID92971877
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate
SMILESCC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(OC(=O)/C=C\c3ccccc3)cc21
InChIInChI=1S/C30H27NO3/c1-22-21-30(2,3)31(28(32)18-14-23-10-6-4-7-11-23)27-17-16-25(20-26(22)27)34-29(33)19-15-24-12-8-5-9-13-24/h4-21H,1-3H3/b18-14+,19-15-
InChIKeyIIFVKEOOJCVEJF-CBSGOVTASA-N
XLogP6.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3896981
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
CID 3610991
1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
CID 3119210
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
CID 20558605
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146

Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate (CID 92971877) is [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate is CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccc(OC(=O)/C=C\c3ccccc3)cc21.
What is the InChIKey of [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate?
The InChIKey is IIFVKEOOJCVEJF-CBSGOVTASA-N. The full InChI is InChI=1S/C30H27NO3/c1-22-21-30(2,3)31(28(32)18-14-23-10-6-4-7-11-23)27-17-16-25(20-26(22)27)34-29(33)19-15-24-12-8-5-9-13-24/h4-21H,1-3H3/b18-14+,19-15-.
What are the key properties of [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate?
[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate has a molecular weight of 449.55 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 92971877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).