2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid

C38H40N2O8 — CID 123305258

IUPAC2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C(=O)NC3CCOc4ccccc43)c2)c1
InChIInChI=1S/C38H40N2O8/c1-38(2,3)48-37(45)40-32(22-41)26-11-8-10-25(19-26)28-17-24(23-47-33-13-6-4-9-27(33)21-35(42)43)18-29(20-28)36(44)39-31-15-16-46-34-14-7-5-12-30(31)34/h4-14,17-20,31-32,41H,15-16,21-23H2,1-3H3,(H,39,44)(H,40,45)(H,42,43)
InChIKeyYZMQOBXGHDQVGM-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.37
Rot. Bonds11

About 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 123305258) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid
PubChem CID123305258
Molecular FormulaC38H40N2O8
Molecular Weight652.74 g/mol
Exact Mass652.28
IUPAC Name2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C(=O)NC3CCOc4ccccc43)c2)c1
InChIInChI=1S/C38H40N2O8/c1-38(2,3)48-37(45)40-32(22-41)26-11-8-10-25(19-26)28-17-24(23-47-33-13-6-4-9-27(33)21-35(42)43)18-29(20-28)36(44)39-31-15-16-46-34-14-7-5-12-30(31)34/h4-14,17-20,31-32,41H,15-16,21-23H2,1-3H3,(H,39,44)(H,40,45)(H,42,43)
InChIKeyYZMQOBXGHDQVGM-UHFFFAOYSA-N
XLogP6.37
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347575
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
CID 172524590
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
tert-butyl N-[(4R)-6-hydroxy-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 164592811
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate
CID 143107755
tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 144778248
(2R)-2-(3,4-dihydro-2H-chromen-4-ylamino)-2-phenylethanol
CID 103788750
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid (CID 123305258) is 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid is CC(C)(C)OC(=O)NC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(C(=O)NC3CCOc4ccccc43)c2)c1.
What is the InChIKey of 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is YZMQOBXGHDQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-38(2,3)48-37(45)40-32(22-41)26-11-8-10-25(19-26)28-17-24(23-47-33-13-6-4-9-27(33)21-35(42)43)18-29(20-28)36(44)39-31-15-16-46-34-14-7-5-12-30(31)34/h4-14,17-20,31-32,41H,15-16,21-23H2,1-3H3,(H,39,44)(H,40,45)(H,42,43).
What are the key properties of 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 652.74 g/mol, XLogP of 6.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 123305258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).