[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

C30H29ClN2O4 — CID 19120838

IUPAC[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(C)c1Cl
InChIInChI=1S/C30H29ClN2O4/c1-17-12-22(13-18(2)28(17)31)35-16-26(34)36-21-10-11-23-25(14-21)37-29(33)24(15-32)27(23)19-6-8-20(9-7-19)30(3,4)5/h6-14,27H,16,33H2,1-5H3
InChIKeyRSHDCVNCBFVGAP-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.46
Rot. Bonds5

About [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (PubChem CID 19120838) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
PubChem CID19120838
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Name[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(C)c1Cl
InChIInChI=1S/C30H29ClN2O4/c1-17-12-22(13-18(2)28(17)31)35-16-26(34)36-21-10-11-23-25(14-21)37-29(33)24(15-32)27(23)19-6-8-20(9-7-19)30(3,4)5/h6-14,27H,16,33H2,1-5H3
InChIKeyRSHDCVNCBFVGAP-UHFFFAOYSA-N
XLogP6.46
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19126749
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19121096
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19124753
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19120776
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (CID 19120838) is [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(C)(C)C)cc2)cc(C)c1Cl.
What is the InChIKey of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The InChIKey is RSHDCVNCBFVGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-17-12-22(13-18(2)28(17)31)35-16-26(34)36-21-10-11-23-25(14-21)37-29(33)24(15-32)27(23)19-6-8-20(9-7-19)30(3,4)5/h6-14,27H,16,33H2,1-5H3.
What are the key properties of [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate has a molecular weight of 517.03 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19120838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).