[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate

C27H23ClN2O5 — CID 19129009

IUPAC[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
SMILESCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(OC)c(Cl)c3)ccc21
InChIInChI=1S/C27H23ClN2O5/c1-3-12-33-22-7-5-4-6-18(22)25-19-10-9-17(14-24(19)35-26(30)20(25)15-29)34-27(31)16-8-11-23(32-2)21(28)13-16/h4-11,13-14,25H,3,12,30H2,1-2H3
InChIKeyBPFLAKOFULWDPV-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.57
Rot. Bonds7

About [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate

[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate (PubChem CID 19129009) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
PubChem CID19129009
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
SMILESCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(OC)c(Cl)c3)ccc21
InChIInChI=1S/C27H23ClN2O5/c1-3-12-33-22-7-5-4-6-18(22)25-19-10-9-17(14-24(19)35-26(30)20(25)15-29)34-27(31)16-8-11-23(32-2)21(28)13-16/h4-11,13-14,25H,3,12,30H2,1-2H3
InChIKeyBPFLAKOFULWDPV-UHFFFAOYSA-N
XLogP5.57
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128063
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19128529
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128039

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate (CID 19129009) is [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate is CCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(OC)c(Cl)c3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?
The InChIKey is BPFLAKOFULWDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-3-12-33-22-7-5-4-6-18(22)25-19-10-9-17(14-24(19)35-26(30)20(25)15-29)34-27(31)16-8-11-23(32-2)21(28)13-16/h4-11,13-14,25H,3,12,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate?
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate has a molecular weight of 490.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate is sourced from PubChem (CID 19129009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).