2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H28ClNO5 — CID 6444875

IUPAC2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCN(CC)CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO5/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/b22-16+
InChIKeyRGFDVZTWXPKYKS-CJLVFECKSA-N
MW433.93 g/mol
LogP4.66
Rot. Bonds11

About 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate

2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6444875) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6444875
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCN(CC)CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO5/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/b22-16+
InChIKeyRGFDVZTWXPKYKS-CJLVFECKSA-N
XLogP4.66
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.66
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 (Z)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate;hydrochloride
CID 6444874
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
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
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6444875) is 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCN(CC)CCOC(=O)/C(=C\c1ccc(OC)c(OC)c1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RGFDVZTWXPKYKS-CJLVFECKSA-N. The full InChI is InChI=1S/C23H28ClNO5/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/b22-16+.
What are the key properties of 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 433.93 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (E)-2-(4-chlorophenoxy)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6444875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).