4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid

C18H18Cl2N2O4 — CID 8994

IUPAC4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C18H18Cl2N2O4/c19-9-11-22(12-10-20)15-5-7-16(8-6-15)26-18(25)21-14-3-1-13(2-4-14)17(23)24/h1-8H,9-12H2,(H,21,25)(H,23,24)
InChIKeyCNLVZUPSGAAHAO-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.28
Rot. Bonds8

About 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid

4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid (PubChem CID 8994) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid
PubChem CID8994
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C18H18Cl2N2O4/c19-9-11-22(12-10-20)15-5-7-16(8-6-15)26-18(25)21-14-3-1-13(2-4-14)17(23)24/h1-8H,9-12H2,(H,21,25)(H,23,24)
InChIKeyCNLVZUPSGAAHAO-UHFFFAOYSA-N
XLogP4.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid?
The IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid (CID 8994) is 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid?
The canonical SMILES for 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid?
The InChIKey is CNLVZUPSGAAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c19-9-11-22(12-10-20)15-5-7-16(8-6-15)26-18(25)21-14-3-1-13(2-4-14)17(23)24/h1-8H,9-12H2,(H,21,25)(H,23,24).
What are the key properties of 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid?
4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid has a molecular weight of 397.26 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid is sourced from PubChem (CID 8994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).