7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

C24H26Cl2N2O3 — CID 53346320

IUPAC7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2ccc(-c3ccc(CN(CCCl)CCCl)cc3)cc21
InChIInChI=1S/C24H26Cl2N2O3/c1-16(2)28-15-21(24(30)31)23(29)20-8-7-19(13-22(20)28)18-5-3-17(4-6-18)14-27(11-9-25)12-10-26/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyFBEPBWAMSRWCOC-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.23
Rot. Bonds9

About 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 53346320) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
PubChem CID53346320
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2ccc(-c3ccc(CN(CCCl)CCCl)cc3)cc21
InChIInChI=1S/C24H26Cl2N2O3/c1-16(2)28-15-21(24(30)31)23(29)20-8-7-19(13-22(20)28)18-5-3-17(4-6-18)14-27(11-9-25)12-10-26/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyFBEPBWAMSRWCOC-UHFFFAOYSA-N
XLogP5.23
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 53346320) is 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c2ccc(-c3ccc(CN(CCCl)CCCl)cc3)cc21.
What is the InChIKey of 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is FBEPBWAMSRWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-16(2)28-15-21(24(30)31)23(29)20-8-7-19(13-22(20)28)18-5-3-17(4-6-18)14-27(11-9-25)12-10-26/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,30,31).
What are the key properties of 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?
7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 461.39 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[bis(2-chloroethyl)aminomethyl]phenyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 53346320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).