4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid

C30H31NO5 — CID 72630079

IUPAC4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)C(=O)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C30H31NO5/c1-17(14-18-6-8-19(9-7-18)27(33)34)25(32)21-15-20-16-22-24-23(26(20)36-28(21)35)30(4,5)11-13-31(24)12-10-29(22,2)3/h6-9,14-16H,10-13H2,1-5H3,(H,33,34)
InChIKeyLOBYKBSJTRSYCT-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.95
Rot. Bonds4

About 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid

4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid (PubChem CID 72630079) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid
PubChem CID72630079
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)C(=O)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C30H31NO5/c1-17(14-18-6-8-19(9-7-18)27(33)34)25(32)21-15-20-16-22-24-23(26(20)36-28(21)35)30(4,5)11-13-31(24)12-10-29(22,2)3/h6-9,14-16H,10-13H2,1-5H3,(H,33,34)
InChIKeyLOBYKBSJTRSYCT-UHFFFAOYSA-N
XLogP5.95
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10,10,16,16-tetramethyl-5-[3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 76563724
5-tert-butyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59566333
5-[(E)-3-(7-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 142097997
10,10,16,16-tetramethyl-5-[(E)-[(3E)-2-oxo-3-[(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)methylidene]cyclopentylidene]methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 149032617
5-[(E)-3-(6,8-dibromo-2-oxochromen-3-yl)-3-oxoprop-1-enyl]-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 142098021
5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 91549202
3-[(4Z)-5-oxo-1-phenyl-4-[[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]methylidene]pyrazol-3-yl]butanoic acid
CID 163862071
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
CID 6439763
5-[7-(7-amino-2-oxochromen-3-yl)-9-phenylcarbazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 149132602
(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide
CID 158027930
5-[[1-(1-hydroperoxyethenyl)-6-hydroxy-5-isocyano-4-methylidene-2-oxo-3-pyridinylidene]methyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 91280740

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid (CID 72630079) is 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)O)cc1)C(=O)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is LOBYKBSJTRSYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-17(14-18-6-8-19(9-7-18)27(33)34)25(32)21-15-20-16-22-24-23(26(20)36-28(21)35)30(4,5)11-13-31(24)12-10-29(22,2)3/h6-9,14-16H,10-13H2,1-5H3,(H,33,34).
What are the key properties of 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid?
4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-oxo-3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 72630079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).