(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one

C19H18BrCl2NO3 — CID 58690652

IUPAC(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1cc(Cl)c(N(CCO)CCO)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrCl2NO3/c20-15-4-2-14(3-5-15)18(26)6-1-13-11-16(21)19(17(22)12-13)23(7-9-24)8-10-25/h1-6,11-12,24-25H,7-10H2/b6-1-
InChIKeyCBORPWDNNQANJC-BHQIHCQQSA-N
MW459.17 g/mol
LogP4.44
Rot. Bonds8

About (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one

(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 58690652) has the molecular formula C19H18BrCl2NO3 and a molecular weight of 459.17 g/mol. Its IUPAC name is (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID58690652
Molecular FormulaC19H18BrCl2NO3
Molecular Weight459.17 g/mol
Exact Mass456.98
IUPAC Name(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1cc(Cl)c(N(CCO)CCO)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrCl2NO3/c20-15-4-2-14(3-5-15)18(26)6-1-13-11-16(21)19(17(22)12-13)23(7-9-24)8-10-25/h1-6,11-12,24-25H,7-10H2/b6-1-
InChIKeyCBORPWDNNQANJC-BHQIHCQQSA-N
XLogP4.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.17
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
CID 6519527
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233441
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
CID 6016259
(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
CID 19883685

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one (CID 58690652) is (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one is O=C(/C=C\c1cc(Cl)c(N(CCO)CCO)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is CBORPWDNNQANJC-BHQIHCQQSA-N. The full InChI is InChI=1S/C19H18BrCl2NO3/c20-15-4-2-14(3-5-15)18(26)6-1-13-11-16(21)19(17(22)12-13)23(7-9-24)8-10-25/h1-6,11-12,24-25H,7-10H2/b6-1-.
What are the key properties of (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one?
(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 459.17 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 58690652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).