2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride

C23H29Cl2NO5 — CID 6444874

IUPAC2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride
SMILESCCN(CC)CCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H28ClNO5.ClH/c1-5-25(6-2)13-14-29-23(26)22(30-19-10-8-18(24)9-11-19)16-17-7-12-20(27-3)21(15-17)28-4;/h7-12,15-16H,5-6,13-14H2,1-4H3;1H/b22-16-;
InChIKeyBFOSZOXRWAQEKQ-IVVDCSPYSA-N
MW470.39 g/mol
LogP5.08
Rot. Bonds11

About 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride

2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride (PubChem CID 6444874) has the molecular formula C23H29Cl2NO5 and a molecular weight of 470.39 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride
PubChem CID6444874
Molecular FormulaC23H29Cl2NO5
Molecular Weight470.39 g/mol
Exact Mass469.14
IUPAC Name2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride
SMILESCCN(CC)CCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H28ClNO5.ClH/c1-5-25(6-2)13-14-29-23(26)22(30-19-10-8-18(24)9-11-19)16-17-7-12-20(27-3)21(15-17)28-4;/h7-12,15-16H,5-6,13-14H2,1-4H3;1H/b22-16-;
InChIKeyBFOSZOXRWAQEKQ-IVVDCSPYSA-N
XLogP5.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6444875
4-(4-chlorophenyl)-3-[4-[2-(diethylamino)ethoxy]phenoxy]but-3-en-2-one
CID 54410104
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
CID 11059107
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6857996
2-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815803
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 91112068
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
(1E,6E)-1,7-bis[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763545

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride (CID 6444874) is 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride is CCN(CC)CCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride?
The InChIKey is BFOSZOXRWAQEKQ-IVVDCSPYSA-N. The full InChI is InChI=1S/C23H28ClNO5.ClH/c1-5-25(6-2)13-14-29-23(26)22(30-19-10-8-18(24)9-11-19)16-17-7-12-20(27-3)21(15-17)28-4;/h7-12,15-16H,5-6,13-14H2,1-4H3;1H/b22-16-;.
What are the key properties of 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride?
2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride has a molecular weight of 470.39 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 6444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).