1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one

C31H33ClN2O4 — CID 157358435

IUPAC1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
SMILESCCC(=O)Cc1cc2c(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C31H33ClN2O4/c1-6-22(35)14-21-15-25-27(17-29(21)37-5)33-10-9-28(25)38-24-8-7-20(26(32)16-24)13-23(36)11-19-12-30(34-18-19)31(2,3)4/h7-10,12,15-17H,6,11,13-14,18H2,1-5H3
InChIKeyBIIXMRHDQVUSKG-UHFFFAOYSA-N
MW533.07 g/mol
LogP7.14
Rot. Bonds10

About 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one

1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one (PubChem CID 157358435) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
PubChem CID157358435
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one
SMILESCCC(=O)Cc1cc2c(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)ccnc2cc1OC
InChIInChI=1S/C31H33ClN2O4/c1-6-22(35)14-21-15-25-27(17-29(21)37-5)33-10-9-28(25)38-24-8-7-20(26(32)16-24)13-23(36)11-19-12-30(34-18-19)31(2,3)4/h7-10,12,15-17H,6,11,13-14,18H2,1-5H3
InChIKeyBIIXMRHDQVUSKG-UHFFFAOYSA-N
XLogP7.14
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-2-oxopropyl]-3-chlorophenoxy]-7-methylquinoline-6-carboxamide
CID 157234662
4-[4-[3-(3-tert-butyl-1-propanoylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 157181721
1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]hexan-2-one
CID 157253214
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58272464
4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 58272202
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
2-[4-(3,4-dichlorophenoxy)-7-methoxyquinolin-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 139932135
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;ethane
CID 142885243

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one?
The IUPAC name of 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one (CID 157358435) is 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one.
What is the SMILES notation for 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one?
The canonical SMILES for 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one is CCC(=O)Cc1cc2c(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3)ccnc2cc1OC.
What is the InChIKey of 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one?
The InChIKey is BIIXMRHDQVUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-6-22(35)14-21-15-25-27(17-29(21)37-5)33-10-9-28(25)38-24-8-7-20(26(32)16-24)13-23(36)11-19-12-30(34-18-19)31(2,3)4/h7-10,12,15-17H,6,11,13-14,18H2,1-5H3.
What are the key properties of 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one?
1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one has a molecular weight of 533.07 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-methoxyquinolin-6-yl]butan-2-one is sourced from PubChem (CID 157358435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).