(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

C21H24Cl2N2O2 — CID 92531636

IUPAC(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O
InChIInChI=1S/C21H24Cl2N2O2/c1-24(2)12-16-10-15(11-17(21(16)27)13-25(3)4)20(26)8-6-14-5-7-18(22)19(23)9-14/h5-11,27H,12-13H2,1-4H3/b8-6-
InChIKeyRRHGMVUZICVUKN-VURMDHGXSA-N
MW407.34 g/mol
LogP4.72
Rot. Bonds7

About (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 92531636) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID92531636
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O
InChIInChI=1S/C21H24Cl2N2O2/c1-24(2)12-16-10-15(11-17(21(16)27)13-25(3)4)20(26)8-6-14-5-7-18(22)19(23)9-14/h5-11,27H,12-13H2,1-4H3/b8-6-
InChIKeyRRHGMVUZICVUKN-VURMDHGXSA-N
XLogP4.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519172
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519103
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
CID 6519527
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 92531636) is (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is CN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O.
What is the InChIKey of (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is RRHGMVUZICVUKN-VURMDHGXSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-24(2)12-16-10-15(11-17(21(16)27)13-25(3)4)20(26)8-6-14-5-7-18(22)19(23)9-14/h5-11,27H,12-13H2,1-4H3/b8-6-.
What are the key properties of (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 407.34 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 92531636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).