2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid

C13H15Cl2NO4 — CID 21271939

IUPAC2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C13H15Cl2NO4/c14-5-7-16(8-6-15)13(19)20-11-3-1-10(2-4-11)9-12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyGRYDODAPFUFSBM-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.59
Rot. Bonds7

About 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid

2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid (PubChem CID 21271939) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
PubChem CID21271939
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C13H15Cl2NO4/c14-5-7-16(8-6-15)13(19)20-11-3-1-10(2-4-11)9-12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyGRYDODAPFUFSBM-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
CID 67349744
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-(2-hydroxyacetyl)oxyphenyl]acetic acid
CID 117094928
2-(4-carbamoyloxyphenyl)acetic acid
CID 54293995
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
CID 70442648
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
CID 70583651
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
[4-[[2-chloroethyl(nitroso)carbamoyl]oxymethyl]phenyl] acetate
CID 10357474
N,N-bis(2-chloroethyl)-2-(4-chlorophenyl)acetamide
CID 79016632
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid (CID 21271939) is 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid is O=C(O)Cc1ccc(OC(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid?
The InChIKey is GRYDODAPFUFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c14-5-7-16(8-6-15)13(19)20-11-3-1-10(2-4-11)9-12(17)18/h1-4H,5-9H2,(H,17,18).
What are the key properties of 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid?
2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid has a molecular weight of 320.17 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid is sourced from PubChem (CID 21271939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).