2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid

C20H21NO6 — CID 139805620

IUPAC2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCOC1c2cc(NC(=O)OCc3ccccc3)ccc2OCC1CC(=O)O
InChIInChI=1S/C20H21NO6/c1-25-19-14(9-18(22)23)12-26-17-8-7-15(10-16(17)19)21-20(24)27-11-13-5-3-2-4-6-13/h2-8,10,14,19H,9,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyFRYDAAZDGCOXLD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 139805620) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID139805620
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCOC1c2cc(NC(=O)OCc3ccccc3)ccc2OCC1CC(=O)O
InChIInChI=1S/C20H21NO6/c1-25-19-14(9-18(22)23)12-26-17-8-7-15(10-16(17)19)21-20(24)27-11-13-5-3-2-4-6-13/h2-8,10,14,19H,9,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyFRYDAAZDGCOXLD-UHFFFAOYSA-N
XLogP3.61
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805610
2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805625
benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate
CID 59917026
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
CID 177035245
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
2-[(2R)-8-(phenylmethoxycarbonylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 70078382
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]carbamate
CID 169175352
benzyl N-(1,3-benzoxazol-6-yl)carbamate
CID 110728886

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 139805620) is 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid is COC1c2cc(NC(=O)OCc3ccccc3)ccc2OCC1CC(=O)O.
What is the InChIKey of 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is FRYDAAZDGCOXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-25-19-14(9-18(22)23)12-26-17-8-7-15(10-16(17)19)21-20(24)27-11-13-5-3-2-4-6-13/h2-8,10,14,19H,9,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 139805620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).