(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid

C14H15ClO2 — CID 84634049

IUPAC(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
SMILESCC1(C)CC/C(=C\C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClO2/c1-14(2)6-5-9(7-13(16)17)11-8-10(15)3-4-12(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b9-7+
InChIKeyKRHHNWVIMHQYQB-VQHVLOKHSA-N
MW250.72 g/mol
LogP3.88
Rot. Bonds1

About (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid

(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid (PubChem CID 84634049) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
PubChem CID84634049
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
SMILESCC1(C)CC/C(=C\C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClO2/c1-14(2)6-5-9(7-13(16)17)11-8-10(15)3-4-12(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b9-7+
InChIKeyKRHHNWVIMHQYQB-VQHVLOKHSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 53.88
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-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84641775
(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 82077740
2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 70360379
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 67563935
7-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 166610621
(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
CID 67107502
2-(7-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetic acid
CID 84634747
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
6-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 14957672
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid (CID 84634049) is (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid is CC1(C)CC/C(=C\C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The InChIKey is KRHHNWVIMHQYQB-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-14(2)6-5-9(7-13(16)17)11-8-10(15)3-4-12(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/b9-7+.
What are the key properties of (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid has a molecular weight of 250.72 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid is sourced from PubChem (CID 84634049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).