(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C23H19ClN2O4 — CID 1025854

IUPAC(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H19ClN2O4/c1-27-18-8-12(9-19(28-2)22(18)29-3)20-15-10-17(24)13-6-4-5-7-14(13)21(15)30-23(26)16(20)11-25/h4-10,20H,26H2,1-3H3/t20-/m1/s1
InChIKeyWUXYQXSPHDYETR-HXUWFJFHSA-N
MW422.87 g/mol
LogP4.74
Rot. Bonds4

About (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1025854) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID1025854
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc(OC)c1OC
InChIInChI=1S/C23H19ClN2O4/c1-27-18-8-12(9-19(28-2)22(18)29-3)20-15-10-17(24)13-6-4-5-7-14(13)21(15)30-23(26)16(20)11-25/h4-10,20H,26H2,1-3H3/t20-/m1/s1
InChIKeyWUXYQXSPHDYETR-HXUWFJFHSA-N
XLogP4.74
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
CID 53396579
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511994
2-amino-4-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 16738445
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 1025854) is (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc(OC)c1OC.
What is the InChIKey of (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is WUXYQXSPHDYETR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-27-18-8-12(9-19(28-2)22(18)29-3)20-15-10-17(24)13-6-4-5-7-14(13)21(15)30-23(26)16(20)11-25/h4-10,20H,26H2,1-3H3/t20-/m1/s1.
What are the key properties of (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 422.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1025854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).