(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid

C16H19Cl2NO2 — CID 88863016

IUPAC(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H19Cl2NO2/c1-13(2-7-16(20)21)12-14-3-5-15(6-4-14)19(10-8-17)11-9-18/h2-7,12H,8-11H2,1H3,(H,20,21)/b7-2+,13-12+
InChIKeyAQHMLVDWLBIIBC-BSYHWMRTSA-N
MW328.24 g/mol
LogP4.01
Rot. Bonds8

About (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid

(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid (PubChem CID 88863016) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
PubChem CID88863016
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H19Cl2NO2/c1-13(2-7-16(20)21)12-14-3-5-15(6-4-14)19(10-8-17)11-9-18/h2-7,12H,8-11H2,1H3,(H,20,21)/b7-2+,13-12+
InChIKeyAQHMLVDWLBIIBC-BSYHWMRTSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
(Z)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
CID 5357697
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
CID 88863013
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(2R)-2-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 98117520
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 6447564

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid (CID 88863016) is (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid?
The InChIKey is AQHMLVDWLBIIBC-BSYHWMRTSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-13(2-7-16(20)21)12-14-3-5-15(6-4-14)19(10-8-17)11-9-18/h2-7,12H,8-11H2,1H3,(H,20,21)/b7-2+,13-12+.
What are the key properties of (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid has a molecular weight of 328.24 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[bis(2-chloroethyl)amino]phenyl]-4-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 88863016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).