(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide

C16H20ClNO3 — CID 95275872

IUPAC(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)N[C@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C16H20ClNO3/c1-3-4-9-20-11(2)16(19)18-14-8-10-21-15-12(14)6-5-7-13(15)17/h3,5-7,11,14H,1,4,8-10H2,2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyBDDPVQNNRBXTDY-FZMZJTMJSA-N
MW309.79 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide

(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide (PubChem CID 95275872) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide
PubChem CID95275872
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)N[C@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C16H20ClNO3/c1-3-4-9-20-11(2)16(19)18-14-8-10-21-15-12(14)6-5-7-13(15)17/h3,5-7,11,14H,1,4,8-10H2,2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyBDDPVQNNRBXTDY-FZMZJTMJSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(cyclopropylmethoxy)propanamide
CID 94809553
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
2-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylpentanamide
CID 119746258
4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
CID 124588113
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylazetidine-3-carboxamide
CID 128874525
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 60571835
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119661
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858
3-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-phenylpropanamide;hydrochloride
CID 119950489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide (CID 95275872) is (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide is C=CCCO[C@@H](C)C(=O)N[C@H]1CCOc2c(Cl)cccc21.
What is the InChIKey of (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide?
The InChIKey is BDDPVQNNRBXTDY-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-4-9-20-11(2)16(19)18-14-8-10-21-15-12(14)6-5-7-13(15)17/h3,5-7,11,14H,1,4,8-10H2,2H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide?
(2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide has a molecular weight of 309.79 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]propanamide is sourced from PubChem (CID 95275872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).