[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate

C30H30N2O7 — CID 118728182

IUPAC[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
SMILESCOc1cc2oc(-c3ccc(OC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C30H30N2O7/c1-35-26-18-25-27(29(37-3)28(26)36-2)23(33)17-24(39-25)21-9-11-22(12-10-21)38-30(34)32-15-13-31(14-16-32)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyFJZXVHORWNHJFF-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.80
Rot. Bonds7

About [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate

[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate (PubChem CID 118728182) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
PubChem CID118728182
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
SMILESCOc1cc2oc(-c3ccc(OC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIInChI=1S/C30H30N2O7/c1-35-26-18-25-27(29(37-3)28(26)36-2)23(33)17-24(39-25)21-9-11-22(12-10-21)38-30(34)32-15-13-31(14-16-32)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyFJZXVHORWNHJFF-UHFFFAOYSA-N
XLogP4.80
TPSA90.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
CID 122196268
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
CID 19358648
6,7-dimethoxy-2-[4-(pyrrolidin-1-ylmethyl)phenyl]chromen-4-one
CID 118708574
[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
CID 71483702
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 71664471
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
CID 57398925
ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
CID 10604672
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 22264734
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329

Frequently Asked Questions

What is the IUPAC name of [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The IUPAC name of [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate (CID 118728182) is [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The canonical SMILES for [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate is COc1cc2oc(-c3ccc(OC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC.
What is the InChIKey of [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The InChIKey is FJZXVHORWNHJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-35-26-18-25-27(29(37-3)28(26)36-2)23(33)17-24(39-25)21-9-11-22(12-10-21)38-30(34)32-15-13-31(14-16-32)19-20-7-5-4-6-8-20/h4-12,17-18H,13-16,19H2,1-3H3.
What are the key properties of [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 118728182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).