2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid

C30H28N2O7 — CID 71265199

IUPAC2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H28N2O7/c1-18-26(31-30(35)38-19(2)21-7-4-3-5-8-21)27(39-32-18)24-14-13-23(28-29(24)37-16-6-15-36-28)22-11-9-20(10-12-22)17-25(33)34/h3-5,7-14,19H,6,15-17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQCXZXVZGPHDMSU-UHFFFAOYSA-N
MW528.56 g/mol
LogP6.42
Rot. Bonds7

About 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid

2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid (PubChem CID 71265199) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid
PubChem CID71265199
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C30H28N2O7/c1-18-26(31-30(35)38-19(2)21-7-4-3-5-8-21)27(39-32-18)24-14-13-23(28-29(24)37-16-6-15-36-28)22-11-9-20(10-12-22)17-25(33)34/h3-5,7-14,19H,6,15-17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQCXZXVZGPHDMSU-UHFFFAOYSA-N
XLogP6.42
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid (CID 71265199) is 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)c3c2OCCCO3)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid?
The InChIKey is QCXZXVZGPHDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-18-26(31-30(35)38-19(2)21-7-4-3-5-8-21)27(39-32-18)24-14-13-23(28-29(24)37-16-6-15-36-28)22-11-9-20(10-12-22)17-25(33)34/h3-5,7-14,19H,6,15-17H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid?
2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid has a molecular weight of 528.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]phenyl]acetic acid is sourced from PubChem (CID 71265199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).