methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C21H22ClNO6 — CID 126133622

IUPACmethyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESC=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C21H22ClNO6/c1-4-8-28-19-12(22)9-11(10-15(19)26-2)16-17-13(24)6-5-7-14(17)29-20(23)18(16)21(25)27-3/h4,9-10,16H,1,5-8,23H2,2-3H3/t16-/m1/s1
InChIKeyQNBQWUGSOKPPPF-MRXNPFEDSA-N
MW419.86 g/mol
LogP3.38
Rot. Bonds6

About methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126133622) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID126133622
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Namemethyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESC=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C21H22ClNO6/c1-4-8-28-19-12(22)9-11(10-15(19)26-2)16-17-13(24)6-5-7-14(17)29-20(23)18(16)21(25)27-3/h4,9-10,16H,1,5-8,23H2,2-3H3/t16-/m1/s1
InChIKeyQNBQWUGSOKPPPF-MRXNPFEDSA-N
XLogP3.38
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126132651
methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138424
methyl (4R)-2-amino-4-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138090
methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129057
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4R)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147518
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
methyl 2-amino-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 3535428

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126133622) is methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is QNBQWUGSOKPPPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-4-8-28-19-12(22)9-11(10-15(19)26-2)16-17-13(24)6-5-7-14(17)29-20(23)18(16)21(25)27-3/h4,9-10,16H,1,5-8,23H2,2-3H3/t16-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 419.86 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126133622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).