methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate

C27H30ClNO5 — CID 68919865

IUPACmethyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CC(C)C)n1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC
InChIInChI=1S/C27H30ClNO5/c1-17(2)15-20-11-10-19(12-14-25(30)33-4)29(20)23-13-9-18(28)16-22(23)26(31)21-7-6-8-24(32-3)27(21)34-5/h6-14,16-17,26,31H,15H2,1-5H3
InChIKeyAMZHPBCXRJKMQZ-UHFFFAOYSA-N
MW483.99 g/mol
LogP5.61
Rot. Bonds9

About methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate

methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 68919865) has the molecular formula C27H30ClNO5 and a molecular weight of 483.99 g/mol. Its IUPAC name is methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
PubChem CID68919865
Molecular FormulaC27H30ClNO5
Molecular Weight483.99 g/mol
Exact Mass483.18
IUPAC Namemethyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CC(C)C)n1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC
InChIInChI=1S/C27H30ClNO5/c1-17(2)15-20-11-10-19(12-14-25(30)33-4)29(20)23-13-9-18(28)16-22(23)26(31)21-7-6-8-24(32-3)27(21)34-5/h6-14,16-17,26,31H,15H2,1-5H3
InChIKeyAMZHPBCXRJKMQZ-UHFFFAOYSA-N
XLogP5.61
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602853
(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
CID 68925792
N-[4-chloro-2-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 11728565
N-[5-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 57177618
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
(2,3-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanol
CID 63895257
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602958
[4-chloro-2-[(3-chloro-2-methoxyphenyl)-hydroxymethyl]phenyl]carbamic acid
CID 68918668
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7846010
(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate (CID 68919865) is methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate is COC(=O)C=Cc1ccc(CC(C)C)n1-c1ccc(Cl)cc1C(O)c1cccc(OC)c1OC.
What is the InChIKey of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate?
The InChIKey is AMZHPBCXRJKMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5/c1-17(2)15-20-11-10-19(12-14-25(30)33-4)29(20)23-13-9-18(28)16-22(23)26(31)21-7-6-8-24(32-3)27(21)34-5/h6-14,16-17,26,31H,15H2,1-5H3.
What are the key properties of methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate?
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 483.99 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 68919865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).