(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C30H25NO4 — CID 5014533

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C30H25NO4/c1-19(32)21-13-15-27(34-2)23(17-21)18-35-30(33)28-24-10-6-7-11-26(24)31-29-22(12-14-25(28)29)16-20-8-4-3-5-9-20/h3-11,13,15-17H,12,14,18H2,1-2H3
InChIKeyHHZFWSAWZQRBCK-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.29
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 5014533) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID5014533
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C30H25NO4/c1-19(32)21-13-15-27(34-2)23(17-21)18-35-30(33)28-24-10-6-7-11-26(24)31-29-22(12-14-25(28)29)16-20-8-4-3-5-9-20/h3-11,13,15-17H,12,14,18H2,1-2H3
InChIKeyHHZFWSAWZQRBCK-UHFFFAOYSA-N
XLogP6.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409468
(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5253320
(5-acetyl-2-methoxyphenyl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 4544484
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3943752
(5-methyl-1,2-oxazol-3-yl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7604972
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-(methylamino)-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5162877
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
(2-oxo-2-piperidin-1-ylethyl) (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6520004
(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6531054
[2-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 71953650

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 5014533) is (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is HHZFWSAWZQRBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c1-19(32)21-13-15-27(34-2)23(17-21)18-35-30(33)28-24-10-6-7-11-26(24)31-29-22(12-14-25(28)29)16-20-8-4-3-5-9-20/h3-11,13,15-17H,12,14,18H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5014533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).