methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate

C20H16ClN3O3 — CID 100775050

IUPACmethyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-26-20(25)14-4-8-17(9-5-14)27-19-18(23)10-16(11-22)24(19)12-13-2-6-15(21)7-3-13/h2-10H,12,23H2,1H3
InChIKeyKCKPYLPHVMQYHD-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate

methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate (PubChem CID 100775050) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
PubChem CID100775050
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN3O3/c1-26-20(25)14-4-8-17(9-5-14)27-19-18(23)10-16(11-22)24(19)12-13-2-6-15(21)7-3-13/h2-10H,12,23H2,1H3
InChIKeyKCKPYLPHVMQYHD-UHFFFAOYSA-N
XLogP4.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
CID 100775025
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate (CID 100775050) is methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate?
The InChIKey is KCKPYLPHVMQYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-26-20(25)14-4-8-17(9-5-14)27-19-18(23)10-16(11-22)24(19)12-13-2-6-15(21)7-3-13/h2-10H,12,23H2,1H3.
What are the key properties of methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate?
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate has a molecular weight of 381.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate is sourced from PubChem (CID 100775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).