ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate

C27H22Cl2N4O3 — CID 18321800

IUPACethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c1Cl
InChIInChI=1S/C27H22Cl2N4O3/c1-3-35-27(34)22-8-5-13-32(22)21-11-10-20(28)19(25(21)29)16-36-24-9-4-7-18-23(33-14-6-12-30-33)15-17(2)31-26(18)24/h4-15H,3,16H2,1-2H3
InChIKeyWXNGBFYPTVFZIO-UHFFFAOYSA-N
MW521.40 g/mol
LogP6.58
Rot. Bonds7

About ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate

ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate (PubChem CID 18321800) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate
PubChem CID18321800
Molecular FormulaC27H22Cl2N4O3
Molecular Weight521.40 g/mol
Exact Mass520.11
IUPAC Nameethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c1Cl
InChIInChI=1S/C27H22Cl2N4O3/c1-3-35-27(34)22-8-5-13-32(22)21-11-10-20(28)19(25(21)29)16-36-24-9-4-7-18-23(33-14-6-12-30-33)15-17(2)31-26(18)24/h4-15H,3,16H2,1-2H3
InChIKeyWXNGBFYPTVFZIO-UHFFFAOYSA-N
XLogP6.58
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 18321876
N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]propanamide
CID 56977731
ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 54573301
(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 22897249
N-[2,4-dichloro-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 19603305
methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate
CID 158595492
2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
CID 18704953
2,4-dichloro-3-[(4-chloro-2-methylquinolin-8-yl)oxymethyl]aniline
CID 22113156
ethyl 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 18704943
ethyl 4-[3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 54281696
N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
CID 18704944
2-[[3,5-dichloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-2-pyridinyl]amino]acetamide
CID 59484278

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate (CID 18321800) is ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1-c1ccc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c1Cl.
What is the InChIKey of ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is WXNGBFYPTVFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-3-35-27(34)22-8-5-13-32(22)21-11-10-20(28)19(25(21)29)16-36-24-9-4-7-18-23(33-14-6-12-30-33)15-17(2)31-26(18)24/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate?
ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 521.40 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 18321800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).