4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid

C22H18N2O5 — CID 139366087

IUPAC4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
SMILESCc1cc2c(Oc3ccc(NC(=O)C4(C=O)CC4)cc3)ccnc2cc1C(=O)O
InChIInChI=1S/C22H18N2O5/c1-13-10-17-18(11-16(13)20(26)27)23-9-6-19(17)29-15-4-2-14(3-5-15)24-21(28)22(12-25)7-8-22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,26,27)
InChIKeyWRNNBTUTWKLSSO-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.95
Rot. Bonds6

About 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid

4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid (PubChem CID 139366087) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
PubChem CID139366087
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
SMILESCc1cc2c(Oc3ccc(NC(=O)C4(C=O)CC4)cc3)ccnc2cc1C(=O)O
InChIInChI=1S/C22H18N2O5/c1-13-10-17-18(11-16(13)20(26)27)23-9-6-19(17)29-15-4-2-14(3-5-15)24-21(28)22(12-25)7-8-22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,26,27)
InChIKeyWRNNBTUTWKLSSO-UHFFFAOYSA-N
XLogP3.95
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)-6-methylquinoline-7-carboxamide;N-(4-fluorophenyl)-1-formylcyclopropane-1-carboxamide
CID 153329906
1-formyl-N-[4-[7-(3-methylpyrazol-1-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1-carboxamide
CID 155382068
6-decoxy-4-[4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-7-carboxylic acid
CID 134166094
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90004898
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 138463596
1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
CID 145278908

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid?
The IUPAC name of 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid (CID 139366087) is 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid.
What is the SMILES notation for 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid?
The canonical SMILES for 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid is Cc1cc2c(Oc3ccc(NC(=O)C4(C=O)CC4)cc3)ccnc2cc1C(=O)O.
What is the InChIKey of 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid?
The InChIKey is WRNNBTUTWKLSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-10-17-18(11-16(13)20(26)27)23-9-6-19(17)29-15-4-2-14(3-5-15)24-21(28)22(12-25)7-8-22/h2-6,9-12H,7-8H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid?
4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid is sourced from PubChem (CID 139366087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).