(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

C13H13ClO2 — CID 84628624

IUPAC(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESCC1C/C(=C\C(=O)O)c2cccc(Cl)c2C1
InChIInChI=1S/C13H13ClO2/c1-8-5-9(7-13(15)16)10-3-2-4-12(14)11(10)6-8/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+
InChIKeyHTPDOEWMLQESMX-VQHVLOKHSA-N
MW236.70 g/mol
LogP3.39
Rot. Bonds1

About (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (PubChem CID 84628624) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
PubChem CID84628624
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESCC1C/C(=C\C(=O)O)c2cccc(Cl)c2C1
InChIInChI=1S/C13H13ClO2/c1-8-5-9(7-13(15)16)10-3-2-4-12(14)11(10)6-8/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+
InChIKeyHTPDOEWMLQESMX-VQHVLOKHSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84622246
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CID 101030638
(4Z)-2-(4-bromo-3-ethylphenyl)-8-chloro-4-propylidene-2,3-dihydro-1H-naphthalene
CID 154939574
2,6-bis[(2,3-dichlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 5003398
2-tert-butyl-4-chloro-2,3-dihydroinden-1-one
CID 22172900
(2E)-2-[3-(2-chlorophenyl)cyclopentylidene]acetic acid
CID 82291764
(2Z)-2-(4-chloro-5-hydroxyfluoren-9-ylidene)acetic acid
CID 82578817
2-(5-chloro-4-oxochromen-3-ylidene)acetic acid
CID 139755998
(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one
CID 67714022
(4E)-4-[[4-(3,4-dichlorophenyl)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480887
2-(5-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69214512
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (CID 84628624) is (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is CC1C/C(=C\C(=O)O)c2cccc(Cl)c2C1.
What is the InChIKey of (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The InChIKey is HTPDOEWMLQESMX-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-8-5-9(7-13(15)16)10-3-2-4-12(14)11(10)6-8/h2-4,7-8H,5-6H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
(2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid has a molecular weight of 236.70 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-chloro-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is sourced from PubChem (CID 84628624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).