[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C34H35NO7 — CID 3896981

IUPAC[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C34H35NO7/c1-22-21-34(2,3)35(32(36)16-10-23-8-14-28(38-4)30(18-23)40-6)27-13-12-25(20-26(22)27)42-33(37)17-11-24-9-15-29(39-5)31(19-24)41-7/h8-21H,1-7H3
InChIKeyHJBGJGQKJNTNQM-UHFFFAOYSA-N
MW569.65 g/mol
LogP6.58
Rot. Bonds9

About [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3896981) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3896981
Molecular FormulaC34H35NO7
Molecular Weight569.65 g/mol
Exact Mass569.24
IUPAC Name[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C34H35NO7/c1-22-21-34(2,3)35(32(36)16-10-23-8-14-28(38-4)30(18-23)40-6)27-13-12-25(20-26(22)27)42-33(37)17-11-24-9-15-29(39-5)31(19-24)41-7/h8-21H,1-7H3
InChIKeyHJBGJGQKJNTNQM-UHFFFAOYSA-N
XLogP6.58
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate
CID 92971877
(E)-3-(4-methoxyphenyl)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one
CID 1106522
(E)-3-(3,4-dimethoxyphenyl)-1-[7-[(dimethylamino)methyl]-6-hydroxy-2,2,4-trimethylquinolin-1-yl]prop-2-en-1-one
CID 66492640
(3,4-dimethoxyphenyl)-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)methanone
CID 17168805
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
3-(3,4-dimethoxyphenyl)-1-[2,2,4,6-tetramethyl-4-(4-methylphenyl)-3H-quinolin-1-yl]prop-2-en-1-one
CID 3124475
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
dimethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2860922

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 3896981) is [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HJBGJGQKJNTNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO7/c1-22-21-34(2,3)35(32(36)16-10-23-8-14-28(38-4)30(18-23)40-6)27-13-12-25(20-26(22)27)42-33(37)17-11-24-9-15-29(39-5)31(19-24)41-7/h8-21H,1-7H3.
What are the key properties of [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 569.65 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3896981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).