(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid

C18H18ClNO2 — CID 110447047

IUPAC(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Cl)c(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H18ClNO2/c1-12(10-18(21)22)14-6-9-17(19)16(11-14)13-4-7-15(8-5-13)20(2)3/h4-11H,1-3H3,(H,21,22)/b12-10+
InChIKeyOEPDFXYKIYNPJY-ZRDIBKRKSA-N
MW315.80 g/mol
LogP4.56
Rot. Bonds4

About (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid

(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid (PubChem CID 110447047) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid
PubChem CID110447047
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(Cl)c(-c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H18ClNO2/c1-12(10-18(21)22)14-6-9-17(19)16(11-14)13-4-7-15(8-5-13)20(2)3/h4-11H,1-3H3,(H,21,22)/b12-10+
InChIKeyOEPDFXYKIYNPJY-ZRDIBKRKSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(2,4-dichlorophenyl)phenyl]but-2-enoic acid
CID 21322547
(E)-3-[3-[4-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoic acid
CID 110447121
(E)-3-[4-chloro-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]but-2-enoic acid
CID 110447033
1-[4-chloro-3-(4-fluorophenyl)phenyl]ethanone
CID 82541260
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
(E)-3-[4-[4-(dimethylamino)phenyl]-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid (CID 110447047) is (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(Cl)c(-c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid?
The InChIKey is OEPDFXYKIYNPJY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12(10-18(21)22)14-6-9-17(19)16(11-14)13-4-7-15(8-5-13)20(2)3/h4-11H,1-3H3,(H,21,22)/b12-10+.
What are the key properties of (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid?
(E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid has a molecular weight of 315.80 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-[4-(dimethylamino)phenyl]phenyl]but-2-enoic acid is sourced from PubChem (CID 110447047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).