(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate

C33H28N2O3 — CID 19122574

IUPAC(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1
InChIInChI=1S/C33H28N2O3/c1-33(2,3)23-14-11-21(12-15-23)13-18-30(36)37-24-16-17-27-29(19-24)38-32(35)28(20-34)31(27)26-10-6-8-22-7-4-5-9-25(22)26/h4-19,31H,35H2,1-3H3/b18-13+
InChIKeyBHCWRRVMXAERPR-QGOAFFKASA-N
MW500.60 g/mol
LogP6.97
Rot. Bonds4

About (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate

(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 19122574) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate
PubChem CID19122574
Molecular FormulaC33H28N2O3
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1
InChIInChI=1S/C33H28N2O3/c1-33(2,3)23-14-11-21(12-15-23)13-18-30(36)37-24-16-17-27-29(19-24)38-32(35)28(20-34)31(27)26-10-6-8-22-7-4-5-9-25(22)26/h4-19,31H,35H2,1-3H3/b18-13+
InChIKeyBHCWRRVMXAERPR-QGOAFFKASA-N
XLogP6.97
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19121856
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19123613
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19121696
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19121446
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19125292
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19126250
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19121934
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19123446
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121368
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121766
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
CID 19122597

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The IUPAC name of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 19122574) is (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate is CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc3ccccc23)cc1.
What is the InChIKey of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The InChIKey is BHCWRRVMXAERPR-QGOAFFKASA-N. The full InChI is InChI=1S/C33H28N2O3/c1-33(2,3)23-14-11-21(12-15-23)13-18-30(36)37-24-16-17-27-29(19-24)38-32(35)28(20-34)31(27)26-10-6-8-22-7-4-5-9-25(22)26/h4-19,31H,35H2,1-3H3/b18-13+.
What are the key properties of (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate?
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 500.60 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 19122574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).