2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid

C26H22Cl2N2O7 — CID 152558378

IUPAC2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(Cl)cc3)cc1[N+](=O)[O-])OC(Cl)CC2C(=O)O
InChIInChI=1S/C26H22Cl2N2O7/c1-14-10-18-19(26(32)33)12-24(28)37-23(18)13-22(14)36-21-7-4-16(11-20(21)30(34)35)25(31)29-9-8-15-2-5-17(27)6-3-15/h2-7,10-11,13,19,24H,8-9,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyYOYSYBMYKZEJJW-UHFFFAOYSA-N
MW545.38 g/mol
LogP5.84
Rot. Bonds8

About 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid

2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 152558378) has the molecular formula C26H22Cl2N2O7 and a molecular weight of 545.38 g/mol. Its IUPAC name is 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID152558378
Molecular FormulaC26H22Cl2N2O7
Molecular Weight545.38 g/mol
Exact Mass544.08
IUPAC Name2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(Cl)cc3)cc1[N+](=O)[O-])OC(Cl)CC2C(=O)O
InChIInChI=1S/C26H22Cl2N2O7/c1-14-10-18-19(26(32)33)12-24(28)37-23(18)13-22(14)36-21-7-4-16(11-20(21)30(34)35)25(31)29-9-8-15-2-5-17(27)6-3-15/h2-7,10-11,13,19,24H,8-9,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyYOYSYBMYKZEJJW-UHFFFAOYSA-N
XLogP5.84
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.38
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080595
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
2-[4-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 154335021
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
4-methyl-3-nitro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412921
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 90739050
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
CID 139793431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 152558378) is 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(Cl)cc3)cc1[N+](=O)[O-])OC(Cl)CC2C(=O)O.
What is the InChIKey of 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is YOYSYBMYKZEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O7/c1-14-10-18-19(26(32)33)12-24(28)37-23(18)13-22(14)36-21-7-4-16(11-20(21)30(34)35)25(31)29-9-8-15-2-5-17(27)6-3-15/h2-7,10-11,13,19,24H,8-9,12H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 545.38 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 152558378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).