[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate

C29H27ClN2O5 — CID 19123268

IUPAC[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1OC
InChIInChI=1S/C29H27ClN2O5/c1-3-4-7-14-35-24-13-10-18(15-26(24)34-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-5-6-9-23(20)30/h5-6,8-13,15-16,27H,3-4,7,14,32H2,1-2H3
InChIKeyNHAMQXGXWFEUOM-UHFFFAOYSA-N
MW519.00 g/mol
LogP6.35
Rot. Bonds9

About [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (PubChem CID 19123268) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
PubChem CID19123268
Molecular FormulaC29H27ClN2O5
Molecular Weight519.00 g/mol
Exact Mass518.16
IUPAC Name[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1OC
InChIInChI=1S/C29H27ClN2O5/c1-3-4-7-14-35-24-13-10-18(15-26(24)34-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-5-6-9-23(20)30/h5-6,8-13,15-16,27H,3-4,7,14,32H2,1-2H3
InChIKeyNHAMQXGXWFEUOM-UHFFFAOYSA-N
XLogP6.35
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129024
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 19128679
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
CID 19127058
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123331
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19128707
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129232
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate (CID 19123268) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
The InChIKey is NHAMQXGXWFEUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-3-4-7-14-35-24-13-10-18(15-26(24)34-2)27-21-12-11-19(16-25(21)37-28(32)22(27)17-31)36-29(33)20-8-5-6-9-23(20)30/h5-6,8-13,15-16,27H,3-4,7,14,32H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate?
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate has a molecular weight of 519.00 g/mol, XLogP of 6.35, 9 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-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 19123268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).