2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one

C18H18ClNO2 — CID 143782700

IUPAC2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one
SMILESC=C(NCCO)/C(C)=C/C1=C(Cl)C(=O)c2ccccc2C1=C
InChIInChI=1S/C18H18ClNO2/c1-11(13(3)20-8-9-21)10-16-12(2)14-6-4-5-7-15(14)18(22)17(16)19/h4-7,10,20-21H,2-3,8-9H2,1H3/b11-10+
InChIKeyJIRCHNXDHACPRT-ZHACJKMWSA-N
MW315.80 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one

2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one (PubChem CID 143782700) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one.

Molecular Properties

Compound Name2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one
PubChem CID143782700
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one
SMILESC=C(NCCO)/C(C)=C/C1=C(Cl)C(=O)c2ccccc2C1=C
InChIInChI=1S/C18H18ClNO2/c1-11(13(3)20-8-9-21)10-16-12(2)14-6-4-5-7-15(14)18(22)17(16)19/h4-7,10,20-21H,2-3,8-9H2,1H3/b11-10+
InChIKeyJIRCHNXDHACPRT-ZHACJKMWSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one?
The IUPAC name of 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one (CID 143782700) is 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one.
What is the SMILES notation for 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one?
The canonical SMILES for 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one is C=C(NCCO)/C(C)=C/C1=C(Cl)C(=O)c2ccccc2C1=C.
What is the InChIKey of 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one?
The InChIKey is JIRCHNXDHACPRT-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-11(13(3)20-8-9-21)10-16-12(2)14-6-4-5-7-15(14)18(22)17(16)19/h4-7,10,20-21H,2-3,8-9H2,1H3/b11-10+.
What are the key properties of 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one?
2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one has a molecular weight of 315.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(1E)-3-(2-hydroxyethylamino)-2-methylbuta-1,3-dienyl]-4-methylidenenaphthalen-1-one is sourced from PubChem (CID 143782700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).