[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol

C20H22ClNO3 — CID 100710896

IUPAC[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol
SMILESC=CCOc1ccc(CN[C@@]2(CO)CCOc3ccccc32)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-2-10-24-19-8-7-15(12-17(19)21)13-22-20(14-23)9-11-25-18-6-4-3-5-16(18)20/h2-8,12,22-23H,1,9-11,13-14H2/t20-/m1/s1
InChIKeyCZJAJVKRQMDNHD-HXUWFJFHSA-N
MW359.85 g/mol
LogP3.66
Rot. Bonds7

About [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol

[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol (PubChem CID 100710896) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol.

Molecular Properties

Compound Name[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol
PubChem CID100710896
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol
SMILESC=CCOc1ccc(CN[C@@]2(CO)CCOc3ccccc32)cc1Cl
InChIInChI=1S/C20H22ClNO3/c1-2-10-24-19-8-7-15(12-17(19)21)13-22-20(14-23)9-11-25-18-6-4-3-5-16(18)20/h2-8,12,22-23H,1,9-11,13-14H2/t20-/m1/s1
InChIKeyCZJAJVKRQMDNHD-HXUWFJFHSA-N
XLogP3.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol?
The IUPAC name of [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol (CID 100710896) is [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol.
What is the SMILES notation for [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol?
The canonical SMILES for [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol is C=CCOc1ccc(CN[C@@]2(CO)CCOc3ccccc32)cc1Cl.
What is the InChIKey of [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol?
The InChIKey is CZJAJVKRQMDNHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-10-24-19-8-7-15(12-17(19)21)13-22-20(14-23)9-11-25-18-6-4-3-5-16(18)20/h2-8,12,22-23H,1,9-11,13-14H2/t20-/m1/s1.
What are the key properties of [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol?
[(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol has a molecular weight of 359.85 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2,3-dihydrochromen-4-yl]methanol is sourced from PubChem (CID 100710896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).