(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C19H12Cl2N2O3 — CID 126144481

IUPAC(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC#CCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C19H12Cl2N2O3/c1-2-5-25-18-14(20)6-10(7-15(18)21)17-12-4-3-11(24)8-16(12)26-19(23)13(17)9-22/h1,3-4,6-8,17,24H,5,23H2/t17-/m0/s1
InChIKeyYRFLXASRRSAQOS-KRWDZBQOSA-N
MW387.22 g/mol
LogP3.93
Rot. Bonds3

About (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 126144481) has the molecular formula C19H12Cl2N2O3 and a molecular weight of 387.22 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID126144481
Molecular FormulaC19H12Cl2N2O3
Molecular Weight387.22 g/mol
Exact Mass386.02
IUPAC Name(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC#CCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl
InChIInChI=1S/C19H12Cl2N2O3/c1-2-5-25-18-14(20)6-10(7-15(18)21)17-12-4-3-11(24)8-16(12)26-19(23)13(17)9-22/h1,3-4,6-8,17,24H,5,23H2/t17-/m0/s1
InChIKeyYRFLXASRRSAQOS-KRWDZBQOSA-N
XLogP3.93
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4R)-2-amino-4-(3-chloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126141772
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126154100
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 4530058
(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 126144481) is (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is C#CCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl.
What is the InChIKey of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is YRFLXASRRSAQOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3/c1-2-5-25-18-14(20)6-10(7-15(18)21)17-12-4-3-11(24)8-16(12)26-19(23)13(17)9-22/h1,3-4,6-8,17,24H,5,23H2/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 387.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 126144481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).