(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

C20H21Cl2NO2 — CID 155385945

IUPAC(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C20H21Cl2NO2/c1-25-19-4-2-3-17(15-19)20(24)10-7-16-5-8-18(9-6-16)23(13-11-21)14-12-22/h2-10,15H,11-14H2,1H3/b10-7+
InChIKeyFDGNRFLWAKBGSV-JXMROGBWSA-N
MW378.30 g/mol
LogP4.88
Rot. Bonds9

About (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 155385945) has the molecular formula C20H21Cl2NO2 and a molecular weight of 378.30 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID155385945
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.30 g/mol
Exact Mass377.09
IUPAC Name(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C20H21Cl2NO2/c1-25-19-4-2-3-17(15-19)20(24)10-7-16-5-8-18(9-6-16)23(13-11-21)14-12-22/h2-10,15H,11-14H2,1H3/b10-7+
InChIKeyFDGNRFLWAKBGSV-JXMROGBWSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one (CID 155385945) is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(N(CCCl)CCCl)cc2)c1.
What is the InChIKey of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is FDGNRFLWAKBGSV-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21Cl2NO2/c1-25-19-4-2-3-17(15-19)20(24)10-7-16-5-8-18(9-6-16)23(13-11-21)14-12-22/h2-10,15H,11-14H2,1H3/b10-7+.
What are the key properties of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 378.30 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155385945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).