2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

C18H16N2O9S — CID 45474526

IUPAC2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H16N2O9S/c1-29-16-9-11(8-14(18(16)24)20(25)26)2-7-15(21)12-3-5-13(6-4-12)30(27,28)19-10-17(22)23/h2-9,19,24H,10H2,1H3,(H,22,23)/b7-2+
InChIKeyDXAXBQIQMXIVRM-FARCUNLSSA-N
MW436.40 g/mol
LogP1.57
Rot. Bonds9

About 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 45474526) has the molecular formula C18H16N2O9S and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID45474526
Molecular FormulaC18H16N2O9S
Molecular Weight436.40 g/mol
Exact Mass436.06
IUPAC Name2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H16N2O9S/c1-29-16-9-11(8-14(18(16)24)20(25)26)2-7-15(21)12-3-5-13(6-4-12)30(27,28)19-10-17(22)23/h2-9,19,24H,10H2,1H3,(H,22,23)/b7-2+
InChIKeyDXAXBQIQMXIVRM-FARCUNLSSA-N
XLogP1.57
TPSA173.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 45474526) is 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is DXAXBQIQMXIVRM-FARCUNLSSA-N. The full InChI is InChI=1S/C18H16N2O9S/c1-29-16-9-11(8-14(18(16)24)20(25)26)2-7-15(21)12-3-5-13(6-4-12)30(27,28)19-10-17(22)23/h2-9,19,24H,10H2,1H3,(H,22,23)/b7-2+.
What are the key properties of 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 436.40 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 45474526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).