methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate

C22H19ClFNO4 — CID 76602853

IUPACmethyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(O)c1cccc(F)c1OC
InChIInChI=1S/C22H19ClFNO4/c1-28-20(26)11-9-15-5-4-12-25(15)19-10-8-14(23)13-17(19)21(27)16-6-3-7-18(24)22(16)29-2/h3-13,21,27H,1-2H3
InChIKeyRZLLPTJYKZBRGN-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.55
Rot. Bonds6

About methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate

methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate (PubChem CID 76602853) has the molecular formula C22H19ClFNO4 and a molecular weight of 415.85 g/mol. Its IUPAC name is methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
PubChem CID76602853
Molecular FormulaC22H19ClFNO4
Molecular Weight415.85 g/mol
Exact Mass415.10
IUPAC Namemethyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(O)c1cccc(F)c1OC
InChIInChI=1S/C22H19ClFNO4/c1-28-20(26)11-9-15-5-4-12-25(15)19-10-8-14(23)13-17(19)21(27)16-6-3-7-18(24)22(16)29-2/h3-13,21,27H,1-2H3
InChIKeyRZLLPTJYKZBRGN-UHFFFAOYSA-N
XLogP4.55
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
CID 68925792
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
CID 68918930
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
CID 68919865
methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602958
CID 101400440
CID 101400440
2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid
CID 68918714
ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
CID 70993435
[4-chloro-2-[(3-chloro-2-methoxyphenyl)-hydroxymethyl]phenyl]carbamic acid
CID 68918668
N-[5-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 57177618
N-[4-chloro-2-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 11728565
3-(3-fluoro-2-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823857
(3-fluoro-2-methoxyphenyl)-(2,3,4-trifluoro-5-methylphenyl)methanol
CID 87828067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate (CID 76602853) is methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate is COC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(O)c1cccc(F)c1OC.
What is the InChIKey of methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate?
The InChIKey is RZLLPTJYKZBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4/c1-28-20(26)11-9-15-5-4-12-25(15)19-10-8-14(23)13-17(19)21(27)16-6-3-7-18(24)22(16)29-2/h3-13,21,27H,1-2H3.
What are the key properties of methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate?
methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate has a molecular weight of 415.85 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 76602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).