methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

C31H29NO5 — CID 20663608

IUPACmethyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(OC)cc1)O2
InChIInChI=1S/C31H29NO5/c1-32(2)23-11-6-20-18-28(30(33)36-5)26-16-17-31(37-29(26)27(20)19-23,21-7-12-24(34-3)13-8-21)22-9-14-25(35-4)15-10-22/h6-19H,1-5H3
InChIKeyVQJBYTOZLOWTTC-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.06
Rot. Bonds6

About methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 20663608) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
PubChem CID20663608
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Namemethyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(OC)cc1)O2
InChIInChI=1S/C31H29NO5/c1-32(2)23-11-6-20-18-28(30(33)36-5)26-16-17-31(37-29(26)27(20)19-23,21-7-12-24(34-3)13-8-21)22-9-14-25(35-4)15-10-22/h6-19H,1-5H3
InChIKeyVQJBYTOZLOWTTC-UHFFFAOYSA-N
XLogP6.06
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (CID 20663608) is methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(OC)cc1)O2.
What is the InChIKey of methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is VQJBYTOZLOWTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-32(2)23-11-6-20-18-28(30(33)36-5)26-16-17-31(37-29(26)27(20)19-23,21-7-12-24(34-3)13-8-21)22-9-14-25(35-4)15-10-22/h6-19H,1-5H3.
What are the key properties of methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(dimethylamino)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 20663608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).