6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H15ClO3 — CID 165482860

IUPAC6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2CC1C(=O)O
InChIInChI=1S/C13H15ClO3/c1-7(2)12-10(13(15)16)6-8-5-9(14)3-4-11(8)17-12/h3-5,7,10,12H,6H2,1-2H3,(H,15,16)
InChIKeySEAVILDZQPIQPC-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.00
Rot. Bonds2

About 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 165482860) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID165482860
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2CC1C(=O)O
InChIInChI=1S/C13H15ClO3/c1-7(2)12-10(13(15)16)6-8-5-9(14)3-4-11(8)17-12/h3-5,7,10,12H,6H2,1-2H3,(H,15,16)
InChIKeySEAVILDZQPIQPC-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200866
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
2-(difluoromethyl)-3,4-dihydro-2H-chromene-3,6-dicarboxylic acid
CID 165476656
6-amino-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165474137
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
(2S)-2-[[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylbutanoic acid
CID 129365541
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
CID 132551426

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 165482860) is 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid is CC(C)C1Oc2ccc(Cl)cc2CC1C(=O)O.
What is the InChIKey of 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is SEAVILDZQPIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-7(2)12-10(13(15)16)6-8-5-9(14)3-4-11(8)17-12/h3-5,7,10,12H,6H2,1-2H3,(H,15,16).
What are the key properties of 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 254.71 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 165482860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).