2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C26H19Cl2IN2O6 — CID 69153074

IUPAC2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CC(=O)O)C(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl2IN2O6/c1-37-26(36)23(15-4-8-17(28)9-5-15)31-22(14-2-6-16(27)7-3-14)25(35)30(13-21(32)33)20-11-10-18(29)12-19(20)24(31)34/h2-12,22-23H,13H2,1H3,(H,32,33)
InChIKeyOUGXEVBAWQISOC-UHFFFAOYSA-N
MW653.26 g/mol
LogP5.13
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 69153074) has the molecular formula C26H19Cl2IN2O6 and a molecular weight of 653.26 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID69153074
Molecular FormulaC26H19Cl2IN2O6
Molecular Weight653.26 g/mol
Exact Mass651.97
IUPAC Name2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CC(=O)O)C(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl2IN2O6/c1-37-26(36)23(15-4-8-17(28)9-5-15)31-22(14-2-6-16(27)7-3-14)25(35)30(13-21(32)33)20-11-10-18(29)12-19(20)24(31)34/h2-12,22-23H,13H2,1H3,(H,32,33)
InChIKeyOUGXEVBAWQISOC-UHFFFAOYSA-N
XLogP5.13
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.26
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
CID 21034371
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
(3S)-4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-1-(2-oxo-2-piperazin-1-ylethyl)-3H-1,4-benzodiazepine-2,5-dione
CID 69341026
methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
CID 70693374
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837410
methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
CID 71506461
2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 87716158
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 71506656
(6aS,11S)-9-chloro-11-(4-chlorophenyl)-2-iodo-5-[2-(2-methoxyethoxy)ethyl]-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepine-6,13-dione
CID 67554678
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837411

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 69153074) is 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid is COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CC(=O)O)C(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is OUGXEVBAWQISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2IN2O6/c1-37-26(36)23(15-4-8-17(28)9-5-15)31-22(14-2-6-16(27)7-3-14)25(35)30(13-21(32)33)20-11-10-18(29)12-19(20)24(31)34/h2-12,22-23H,13H2,1H3,(H,32,33).
What are the key properties of 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 653.26 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 69153074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).