(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate

C16H13ClO3 — CID 47120395

IUPAC(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1COc2ccccc2C1
InChIInChI=1S/C16H13ClO3/c17-13-5-7-14(8-6-13)20-16(18)12-9-11-3-1-2-4-15(11)19-10-12/h1-8,12H,9-10H2
InChIKeyDGDYVXQCJXGJEJ-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.50
Rot. Bonds2

About (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate

(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 47120395) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID47120395
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1COc2ccccc2C1
InChIInChI=1S/C16H13ClO3/c17-13-5-7-14(8-6-13)20-16(18)12-9-11-3-1-2-4-15(11)19-10-12/h1-8,12H,9-10H2
InChIKeyDGDYVXQCJXGJEJ-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9244573
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9245021
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041230
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
N-(2-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81028513
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate (CID 47120395) is (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate is O=C(Oc1ccc(Cl)cc1)C1COc2ccccc2C1.
What is the InChIKey of (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is DGDYVXQCJXGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-13-5-7-14(8-6-13)20-16(18)12-9-11-3-1-2-4-15(11)19-10-12/h1-8,12H,9-10H2.
What are the key properties of (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate?
(4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 288.73 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 47120395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).