1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

C29H24N2O4 — CID 174732987

IUPAC1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESC=CCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC=C)C1=O.O=C(O)c1cncnc1
InChIInChI=1S/C24H20O2.C5H4N2O2/c1-3-7-20-19-14-13-17-16-10-6-5-9-15(16)11-12-18(17)22(19)24(26)21(8-4-2)23(20)25;8-5(9)4-1-6-3-7-2-4/h3-6,9-14,20-21H,1-2,7-8H2;1-3H,(H,8,9)
InChIKeyVNYRUECZSNRBMK-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.79
Rot. Bonds5

About 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (PubChem CID 174732987) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
PubChem CID174732987
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Name1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESC=CCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC=C)C1=O.O=C(O)c1cncnc1
InChIInChI=1S/C24H20O2.C5H4N2O2/c1-3-7-20-19-14-13-17-16-10-6-5-9-15(16)11-12-18(17)22(19)24(26)21(8-4-2)23(20)25;8-5(9)4-1-6-3-7-2-4/h3-6,9-14,20-21H,1-2,7-8H2;1-3H,(H,8,9)
InChIKeyVNYRUECZSNRBMK-UHFFFAOYSA-N
XLogP5.79
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
CID 174733115
1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
CID 174818080
phenanthrene;prop-2-enoic acid
CID 88600118
acetic acid;chrysene
CID 175201446
3-[(3-bromophenyl)methyl]-1-methyl-1H-chrysene-2,4-dione
CID 175241901
1-ethyl-1H-chrysene-2,4-dione
CID 174531865
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
CID 174544039
bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)
CID 174381467
ethene;picene
CID 175286520
prop-2-enyl 2-[1-[2-(2-oxo-2-prop-2-enoxyethoxy)phenanthren-1-yl]phenanthren-2-yl]oxyacetate
CID 176819786
1-penta-1,4-dienylphenanthrene
CID 173210444

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The IUPAC name of 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (CID 174732987) is 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The canonical SMILES for 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is C=CCC1C(=O)c2c(ccc3c2ccc2ccccc23)C(CC=C)C1=O.O=C(O)c1cncnc1.
What is the InChIKey of 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The InChIKey is VNYRUECZSNRBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2.C5H4N2O2/c1-3-7-20-19-14-13-17-16-10-6-5-9-15(16)11-12-18(17)22(19)24(26)21(8-4-2)23(20)25;8-5(9)4-1-6-3-7-2-4/h3-6,9-14,20-21H,1-2,7-8H2;1-3H,(H,8,9).
What are the key properties of 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174732987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).