5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C27H30ClIN2O5 — CID 4655556

IUPAC5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)=CC(=O)N(Cc1ccc(Cl)cc1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C27H30ClIN2O5/c1-17(2)13-25(33)31(16-18-7-9-20(28)10-8-18)22-14-19(27(35)30-11-12-32)15-24(26(22)34)36-23-6-4-3-5-21(23)29/h3-10,13,15,22,24,26,32,34H,11-12,14,16H2,1-2H3,(H,30,35)
InChIKeyZIUFCTLPUBRJKV-UHFFFAOYSA-N
MW624.90 g/mol
LogP3.86
Rot. Bonds9

About 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4655556) has the molecular formula C27H30ClIN2O5 and a molecular weight of 624.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID4655556
Molecular FormulaC27H30ClIN2O5
Molecular Weight624.90 g/mol
Exact Mass624.09
IUPAC Name5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(C)=CC(=O)N(Cc1ccc(Cl)cc1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C27H30ClIN2O5/c1-17(2)13-25(33)31(16-18-7-9-20(28)10-8-18)22-14-19(27(35)30-11-12-32)15-24(26(22)34)36-23-6-4-3-5-21(23)29/h3-10,13,15,22,24,26,32,34H,11-12,14,16H2,1-2H3,(H,30,35)
InChIKeyZIUFCTLPUBRJKV-UHFFFAOYSA-N
XLogP3.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.90
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[3-methylbut-2-enoyl-[(4-methylphenyl)methyl]amino]cyclohexene-1-carboxamide
CID 6717995
(3S,4S,5R)-5-[furan-3-ylmethyl(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717875
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(2-methoxyacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718024
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718031
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-pent-4-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718027
5-[(3,4-dichlorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5115084
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
5-[2-(3-fluorophenyl)ethyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4094967
(3S,4S,5R)-5-[(2-fluorophenyl)methyl-pent-2-enoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717936
(3S,4S,5R)-5-[benzyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717909
(3S,4S,5R)-5-[dodecanoyl-[(4-methylphenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718000
(3S,4S,5R)-5-[(3,4-dichlorophenyl)methyl-octanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718059

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4655556) is 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(C)=CC(=O)N(Cc1ccc(Cl)cc1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is ZIUFCTLPUBRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClIN2O5/c1-17(2)13-25(33)31(16-18-7-9-20(28)10-8-18)22-14-19(27(35)30-11-12-32)15-24(26(22)34)36-23-6-4-3-5-21(23)29/h3-10,13,15,22,24,26,32,34H,11-12,14,16H2,1-2H3,(H,30,35).
What are the key properties of 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 624.90 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4655556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).