2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid

C54H70N2O18 — CID 175884760

IUPAC2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC.CCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC
InChIInChI=1S/2C27H35NO9/c2*1-6-7-10-28(15-24(29)30)27(31)37-22-13-17(8-9-20(22)32-2)11-18-12-19-21(36-16-18)14-23(33-3)26(35-5)25(19)34-4/h2*8-9,13-14,18H,6-7,10-12,15-16H2,1-5H3,(H,29,30)
InChIKeyPGYUQJNHTMACGQ-UHFFFAOYSA-N
MW1035.15 g/mol
LogP8.40
Rot. Bonds24

About 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid

2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid (PubChem CID 175884760) has the molecular formula C54H70N2O18 and a molecular weight of 1035.15 g/mol. Its IUPAC name is 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid
PubChem CID175884760
Molecular FormulaC54H70N2O18
Molecular Weight1035.15 g/mol
Exact Mass1034.46
IUPAC Name2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC.CCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC
InChIInChI=1S/2C27H35NO9/c2*1-6-7-10-28(15-24(29)30)27(31)37-22-13-17(8-9-20(22)32-2)11-18-12-19-21(36-16-18)14-23(33-3)26(35-5)25(19)34-4/h2*8-9,13-14,18H,6-7,10-12,15-16H2,1-5H3,(H,29,30)
InChIKeyPGYUQJNHTMACGQ-UHFFFAOYSA-N
XLogP8.40
TPSA225.98 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.15
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid with MolForge

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Related Compounds

2-methoxy-5-[[(3R)-5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol
CID 155755652
[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl] 5-(dithiolan-3-yl)pentanoate
CID 155755599
5-[(5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methoxyphenol
CID 155755624
4-[(3-ethoxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 78118083
5,6,7-triethoxy-3-[(4-ethoxy-3-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 155755683
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
N-[[3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenyl]methyl]propanamide
CID 97124314
N-[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl]pentanamide
CID 155755630
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71714216

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid?
The IUPAC name of 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid (CID 175884760) is 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid.
What is the SMILES notation for 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid?
The canonical SMILES for 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid is CCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC.CCCCN(CC(=O)O)C(=O)Oc1cc(CC2COc3cc(OC)c(OC)c(OC)c3C2)ccc1OC.
What is the InChIKey of 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid?
The InChIKey is PGYUQJNHTMACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H35NO9/c2*1-6-7-10-28(15-24(29)30)27(31)37-22-13-17(8-9-20(22)32-2)11-18-12-19-21(36-16-18)14-23(33-3)26(35-5)25(19)34-4/h2*8-9,13-14,18H,6-7,10-12,15-16H2,1-5H3,(H,29,30).
What are the key properties of 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid?
2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid has a molecular weight of 1035.15 g/mol, XLogP of 8.40, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-methoxy-5-[(5,6,7-trimethoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy]carbonylamino]acetic acid is sourced from PubChem (CID 175884760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).