ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate

C38H36N2O4 — CID 174294144

IUPACethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
SMILESCCOC(=O)CN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C38H36N2O4/c1-4-44-35(41)23-40(3)34-22-26-11-6-8-13-29(26)32-21-20-30-31(36(32)34)14-9-15-33(30)37(42)25-16-18-27(19-17-25)39-38(43)28-12-7-5-10-24(28)2/h5-8,10-13,16-22,34H,4,9,14-15,23H2,1-3H3,(H,39,43)
InChIKeyBRLCNFLLNLDHLO-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.23
Rot. Bonds8

About ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate

ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate (PubChem CID 174294144) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
PubChem CID174294144
Molecular FormulaC38H36N2O4
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC Nameethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
SMILESCCOC(=O)CN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C38H36N2O4/c1-4-44-35(41)23-40(3)34-22-26-11-6-8-13-29(26)32-21-20-30-31(36(32)34)14-9-15-33(30)37(42)25-16-18-27(19-17-25)39-38(43)28-12-7-5-10-24(28)2/h5-8,10-13,16-22,34H,4,9,14-15,23H2,1-3H3,(H,39,43)
InChIKeyBRLCNFLLNLDHLO-UHFFFAOYSA-N
XLogP5.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate with MolForge

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Related Compounds

N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
CID 174298810
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
CID 174294145
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
CID 174293277
2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174324486
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetate
CID 10743970
2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 174294905
ethyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17251680
ethyl 2-[(2-benzoylcyclohexene-1-carbonyl)-methylamino]acetate
CID 21463240
N-[4-[2-(dimethylamino)acetyl]phenyl]-2-methylbenzamide
CID 170896427
3,5-dimethoxy-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
CID 174412438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate (CID 174294144) is ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate is CCOC(=O)CN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate?
The InChIKey is BRLCNFLLNLDHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-4-44-35(41)23-40(3)34-22-26-11-6-8-13-29(26)32-21-20-30-31(36(32)34)14-9-15-33(30)37(42)25-16-18-27(19-17-25)39-38(43)28-12-7-5-10-24(28)2/h5-8,10-13,16-22,34H,4,9,14-15,23H2,1-3H3,(H,39,43).
What are the key properties of ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate?
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate has a molecular weight of 584.72 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate is sourced from PubChem (CID 174294144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).