[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate

C30H27NO7 — CID 67398871

IUPAC[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCOc1cccc(C(=O)N(Cc2ccc(-c3ccc(O)c(OC(=O)O)c3)cc2)Cc2ccccc2OC)c1
InChIInChI=1S/C30H27NO7/c1-36-25-8-5-7-23(16-25)29(33)31(19-24-6-3-4-9-27(24)37-2)18-20-10-12-21(13-11-20)22-14-15-26(32)28(17-22)38-30(34)35/h3-17,32H,18-19H2,1-2H3,(H,34,35)
InChIKeyXEGIIUODNKHPMA-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.98
Rot. Bonds9

About [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate

[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67398871) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67398871
Molecular FormulaC30H27NO7
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCOc1cccc(C(=O)N(Cc2ccc(-c3ccc(O)c(OC(=O)O)c3)cc2)Cc2ccccc2OC)c1
InChIInChI=1S/C30H27NO7/c1-36-25-8-5-7-23(16-25)29(33)31(19-24-6-3-4-9-27(24)37-2)18-20-10-12-21(13-11-20)22-14-15-26(32)28(17-22)38-30(34)35/h3-17,32H,18-19H2,1-2H3,(H,34,35)
InChIKeyXEGIIUODNKHPMA-UHFFFAOYSA-N
XLogP5.98
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386
3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8700024
N-ethyl-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
CID 123310577
N-(furan-2-ylmethyl)-N-[[4-(4-methoxyphenyl)phenyl]methyl]benzamide
CID 59260608
3-(dimethylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 47078427
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]benzamide
CID 178063598
3-[2-(dimethylamino)-2-oxoethoxy]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 55770594
3-methoxy-N,N-dipropylbenzamide
CID 669439
N-benzyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46000620

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate (CID 67398871) is [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate is COc1cccc(C(=O)N(Cc2ccc(-c3ccc(O)c(OC(=O)O)c3)cc2)Cc2ccccc2OC)c1.
What is the InChIKey of [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is XEGIIUODNKHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-36-25-8-5-7-23(16-25)29(33)31(19-24-6-3-4-9-27(24)37-2)18-20-10-12-21(13-11-20)22-14-15-26(32)28(17-22)38-30(34)35/h3-17,32H,18-19H2,1-2H3,(H,34,35).
What are the key properties of [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate?
[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 513.55 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67398871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).