[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate

C23H22ClNO3 — CID 163407115

IUPAC[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(N(CC)CC)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C23H22ClNO3/c1-4-22(26)28-23-18-13-12-16(24)14-19(18)21(15-20(23)25(5-2)6-3)27-17-10-8-7-9-11-17/h4,7-15H,1,5-6H2,2-3H3
InChIKeyIZOMLTFLDKOBRU-UHFFFAOYSA-N
MW395.89 g/mol
LogP6.22
Rot. Bonds7

About [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate

[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate (PubChem CID 163407115) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
PubChem CID163407115
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
SMILESC=CC(=O)Oc1c(N(CC)CC)cc(Oc2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C23H22ClNO3/c1-4-22(26)28-23-18-13-12-16(24)14-19(18)21(15-20(23)25(5-2)6-3)27-17-10-8-7-9-11-17/h4,7-15H,1,5-6H2,2-3H3
InChIKeyIZOMLTFLDKOBRU-UHFFFAOYSA-N
XLogP6.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406664
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
(3-chlorophenyl) prop-2-enoate
CID 10241458

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate?
The IUPAC name of [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate (CID 163407115) is [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate.
What is the SMILES notation for [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate?
The canonical SMILES for [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate is C=CC(=O)Oc1c(N(CC)CC)cc(Oc2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate?
The InChIKey is IZOMLTFLDKOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-4-22(26)28-23-18-13-12-16(24)14-19(18)21(15-20(23)25(5-2)6-3)27-17-10-8-7-9-11-17/h4,7-15H,1,5-6H2,2-3H3.
What are the key properties of [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate?
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate has a molecular weight of 395.89 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate is sourced from PubChem (CID 163407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).