2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid

C17H15ClN2O7 — CID 174498937

IUPAC2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid
SMILESCCNC(=O)Oc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O7/c1-2-19-17(23)27-12-3-4-15(14(9-12)20(24)25)26-13-6-10(7-16(21)22)5-11(18)8-13/h3-6,8-9H,2,7H2,1H3,(H,19,23)(H,21,22)
InChIKeyWAUSYRRXVXUQSF-UHFFFAOYSA-N
MW394.77 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid

2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid (PubChem CID 174498937) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid
PubChem CID174498937
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid
SMILESCCNC(=O)Oc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O7/c1-2-19-17(23)27-12-3-4-15(14(9-12)20(24)25)26-13-6-10(7-16(21)22)5-11(18)8-13/h3-6,8-9H,2,7H2,1H3,(H,19,23)(H,21,22)
InChIKeyWAUSYRRXVXUQSF-UHFFFAOYSA-N
XLogP3.78
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
CID 142916275
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
phenyl N-[(2,5-diethoxy-4-nitrophenyl)methyl]carbamate
CID 141451542
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid (CID 174498937) is 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid is CCNC(=O)Oc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid?
The InChIKey is WAUSYRRXVXUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c1-2-19-17(23)27-12-3-4-15(14(9-12)20(24)25)26-13-6-10(7-16(21)22)5-11(18)8-13/h3-6,8-9H,2,7H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid?
2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid has a molecular weight of 394.77 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid is sourced from PubChem (CID 174498937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).