1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate

C48H40N4O7 — CID 174480900

IUPAC1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc(-c2ccc(C#N)cc2)c(C(=O)O)cc1C(=O)O.NCc1cccc(C2C(=O)CCc3c2ccc2c3ccc3ccccc32)c1
InChIInChI=1S/C25H21NO.C16H11NO4.C7H8N2O2/c26-15-16-4-3-6-18(14-16)25-23-11-10-20-19-7-2-1-5-17(19)8-9-21(20)22(23)12-13-24(25)27;1-9-6-13(11-4-2-10(8-17)3-5-11)14(16(20)21)7-12(9)15(18)19;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,25H,12-13,15,26H2;2-7H,1H3,(H,18,19)(H,20,21);3-5H,2H2,1H3
InChIKeyCTROAVIBGBZKEL-UHFFFAOYSA-N
MW784.87 g/mol
LogP8.68
Rot. Bonds7

About 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate

1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate (PubChem CID 174480900) has the molecular formula C48H40N4O7 and a molecular weight of 784.87 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate
PubChem CID174480900
Molecular FormulaC48H40N4O7
Molecular Weight784.87 g/mol
Exact Mass784.29
IUPAC Name1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc(-c2ccc(C#N)cc2)c(C(=O)O)cc1C(=O)O.NCc1cccc(C2C(=O)CCc3c2ccc2c3ccc3ccccc32)c1
InChIInChI=1S/C25H21NO.C16H11NO4.C7H8N2O2/c26-15-16-4-3-6-18(14-16)25-23-11-10-20-19-7-2-1-5-17(19)8-9-21(20)22(23)12-13-24(25)27;1-9-6-13(11-4-2-10(8-17)3-5-11)14(16(20)21)7-12(9)15(18)19;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,25H,12-13,15,26H2;2-7H,1H3,(H,18,19)(H,20,21);3-5H,2H2,1H3
InChIKeyCTROAVIBGBZKEL-UHFFFAOYSA-N
XLogP8.68
TPSA193.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate (CID 174480900) is 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.Cc1cc(-c2ccc(C#N)cc2)c(C(=O)O)cc1C(=O)O.NCc1cccc(C2C(=O)CCc3c2ccc2c3ccc3ccccc32)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate?
The InChIKey is CTROAVIBGBZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO.C16H11NO4.C7H8N2O2/c26-15-16-4-3-6-18(14-16)25-23-11-10-20-19-7-2-1-5-17(19)8-9-21(20)22(23)12-13-24(25)27;1-9-6-13(11-4-2-10(8-17)3-5-11)14(16(20)21)7-12(9)15(18)19;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,25H,12-13,15,26H2;2-7H,1H3,(H,18,19)(H,20,21);3-5H,2H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate?
1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate has a molecular weight of 784.87 g/mol, XLogP of 8.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;4-(4-cyanophenyl)-6-methylbenzene-1,3-dicarboxylic acid;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174480900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).