ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

C46H43NO3 — CID 143661435

IUPACethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCC.COC(=O)c1cc2cc(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C44H37NO3.C2H6/c1-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-23-39-35(28-34)29-41(43(46)47-2)40-24-25-44(48-42(39)40,36-8-4-3-5-9-36)37-19-21-38(22-20-37)45-26-6-7-27-45;1-2/h3-5,8-25,28-29H,6-7,26-27H2,1-2H3;1-2H3
InChIKeySWJBPWKXMGMNFD-UHFFFAOYSA-N
MW657.85 g/mol
LogP11.24
Rot. Bonds6

About ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 143661435) has the molecular formula C46H43NO3 and a molecular weight of 657.85 g/mol. Its IUPAC name is ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
PubChem CID143661435
Molecular FormulaC46H43NO3
Molecular Weight657.85 g/mol
Exact Mass657.32
IUPAC Nameethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCC.COC(=O)c1cc2cc(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C44H37NO3.C2H6/c1-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-23-39-35(28-34)29-41(43(46)47-2)40-24-25-44(48-42(39)40,36-8-4-3-5-9-36)37-19-21-38(22-20-37)45-26-6-7-27-45;1-2/h3-5,8-25,28-29H,6-7,26-27H2,1-2H3;1-2H3
InChIKeySWJBPWKXMGMNFD-UHFFFAOYSA-N
XLogP11.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
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methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 21076405
methyl 2-(4-methoxyphenyl)-9-methyl-5-morpholin-4-yl-2-phenylbenzo[h]chromene-6-carboxylate
CID 18316928
methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
CID 71129843
methyl 3,4-dimethyl-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 69334433
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
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methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
CID 69137892
4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 170973439
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
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CID 69440282

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (CID 143661435) is ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is CC.COC(=O)c1cc2cc(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCC3)cc1)O2.
What is the InChIKey of ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is SWJBPWKXMGMNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37NO3.C2H6/c1-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-23-39-35(28-34)29-41(43(46)47-2)40-24-25-44(48-42(39)40,36-8-4-3-5-9-36)37-19-21-38(22-20-37)45-26-6-7-27-45;1-2/h3-5,8-25,28-29H,6-7,26-27H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 657.85 g/mol, XLogP of 11.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 143661435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).