(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

C18H20ClNO4 — CID 46180170

IUPAC(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESCOc1c(Cl)c(/C=C(\C)C(=O)NCCO)c(OC)c2ccccc12
InChIInChI=1S/C18H20ClNO4/c1-11(18(22)20-8-9-21)10-14-15(19)17(24-3)13-7-5-4-6-12(13)16(14)23-2/h4-7,10,21H,8-9H2,1-3H3,(H,20,22)/b11-10+
InChIKeyBRMGJRLNTPAHDN-ZHACJKMWSA-N
MW349.81 g/mol
LogP3.02
Rot. Bonds6

About (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide

(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (PubChem CID 46180170) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
PubChem CID46180170
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
SMILESCOc1c(Cl)c(/C=C(\C)C(=O)NCCO)c(OC)c2ccccc12
InChIInChI=1S/C18H20ClNO4/c1-11(18(22)20-8-9-21)10-14-15(19)17(24-3)13-7-5-4-6-12(13)16(14)23-2/h4-7,10,21H,8-9H2,1-3H3,(H,20,22)/b11-10+
InChIKeyBRMGJRLNTPAHDN-ZHACJKMWSA-N
XLogP3.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide (CID 46180170) is (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is COc1c(Cl)c(/C=C(\C)C(=O)NCCO)c(OC)c2ccccc12.
What is the InChIKey of (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
The InChIKey is BRMGJRLNTPAHDN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-11(18(22)20-8-9-21)10-14-15(19)17(24-3)13-7-5-4-6-12(13)16(14)23-2/h4-7,10,21H,8-9H2,1-3H3,(H,20,22)/b11-10+.
What are the key properties of (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide?
(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide has a molecular weight of 349.81 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide is sourced from PubChem (CID 46180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).